![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI) Fremhævet billede](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 542,58 | - |
| Kogepunkt (forudsagt) | 692,9±65,0 °C | Tryk: 760 Torr |
| Densitet (forudsagt) | 1,33 ± 0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr |
| pKa (forudsagt) | 12,51±0,60 | Mest sure temperatur: 25 °C |
Kanoniske SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomere SMILES C(OC[C@H]1O[C@]2([C@]([C@H]1O)(OC=3N2C=C(C)C(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20-7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1/s1
InChI-nøgle
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Andet navn for dette stof
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on (ACI)
Tilgængelige spektre
1H-NMR
13C NMR
Masse
| Tilgængelige ejendomme |
| Biologisk |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 2800 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2800 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2790 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 10200 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 10200 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 4,84 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 4,84 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 4,84 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 4,84 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 4,84 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 4,84 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 4,84 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 4,84 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 4,84 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 4,84 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 4,839±0,618 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 3,6 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,6 x 10-4 g/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 6,6 x 10-7 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 6,6 x 10-7 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,7 x 10-7 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,6 x 10-7 mol/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 542,58 | ||
| pKa | 12,51±0,60 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | -4,38±0,60 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
| Damptryk | 3,73 x 10-20 Torr | Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,33 ± 0,1 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 404,9±7,0 cm3/mol | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 9 | (1) ACD | |
| H-acceptorer | 9 | (1) ACD | |
| H-donorer | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 10 | (1) ACD | |
| logP | 4,839±0,618 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 542,58 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 99.1 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Kogepunkt | 692,9±65,0 °C | Tryk: 760 Torr | (1) ACD |
| Fordampningens entalpi | 106,61 ± 3,0 kJ/mol | Tryk: 760 Torr | (1) ACD |
| Flammepunkt | 372,8±34,3 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tilgængelige spektre
1H-NMR
13C NMR
![C30H29FN2O7 Uridin, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-2'-fluor-(9CI, ACI)](https://cdn.globalso.com/nvchem/C30H29FN2O7-Uridine-300x300.jpg)
![C44H49N5O7Si Adenosin, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-[(1,1-dimethylethyl)dimethylsilyl]- (9CI, ACI)](https://cdn.globalso.com/nvchem/C44H49N5O7Si-Adenosine-300x300.jpg)
![C33H39N5O6 L-Ornithinamid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide-300x300.jpg)
