![C30H28N2O7 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-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C30H28N2O7 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-, (2R,3R,3aS,9aR)- (9CI, ACI) Udvalgt billede](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo.jpg)
C30H28N2O7 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-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylær vægt | 528,55 | - |
| Smeltepunkt (eksperimentelt) | 129,5-130 °C | - |
| Kogepunkt (forudsagt) | 688,2±65,0 °C | Tryk: 760 Torr |
| Tæthed (forudsagt) | 1,35±0,1 g/cm3 | Temp: 20 °C;Tryk: 760 Torr |
| pKa (forudsagt) | 12,51±0,40 | Mest sure temperatur: 25 °C |
Kanoniske SMIL O=C1N=C2OC3C(O)C(OC3N2C=C1)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomere SMIL C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=CC(=O)N3)[H])[H] )(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(36- 2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17, 24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
InChI nøgle
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Andre navne for dette stof
(2R,3R,3aS,9aR)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2',3':4 ,5]oxazolo[3,2-a]pyrimidin-6-on (ACI);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-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
| Egenskaber til rådighed |
| Termisk |
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Smeltepunkt | 129,5-130 °C | (1) CAS | |
(1) Szlenkier, Maurycy;Nukleosider, nukleotider og nukleinsyrer, (2016), 35(8), 410-425, CAplus
| Spectra tilgængelige |
| 1H NMR |
| 13C NMR |
| IR |
| Masse |
Forudsagte egenskaber
| Egenskaber til rådighed |
| Biologisk |
| Kemisk |
| Massefylde |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 1360 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 7;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 1360 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1360 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1350 | 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 | 6080 | pH 1;Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 2;Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 3;Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 4;Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 5;Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 6;Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 7;Temperatur: 25 °C | (1) ACD |
| Koc | 6080 | pH 8;Temperatur: 25 °C | (1) ACD |
| Koc | 6070 | pH 9;Temperatur: 25 °C | (1) ACD |
| Koc | 6060 | pH 10;Temperatur: 25 °C | (1) ACD |
| logD | 4,42 | pH 1;Temperatur: 25 °C | (1) ACD |
| logD | 4,42 | pH 2;Temperatur: 25 °C | (1) ACD |
| logD | 4,42 | pH 3;Temperatur: 25 °C | (1) ACD |
| logD | 4,42 | pH 4;Temperatur: 25 °C | (1) ACD |
| logD | 4,42 | pH 5;Temperatur: 25 °C | (1) ACD |
| logD | 4,42 | pH 6;Temperatur: 25 °C | (1) ACD |
| logD | 4,42 | pH 7;Temperatur: 25 °C | (1) ACD |
| logD | 4,42 | pH 8;Temperatur: 25 °C | (1) ACD |
| logD | 4,42 | pH 9;Temperatur: 25 °C | (1) ACD |
| logD | 4,42 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 4,424±0,618 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 5,8 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-4 g/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-4 g/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-4 g/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-4 g/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-4 g/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Masseopløselighed | 5,8 x 10-4 g/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-4 g/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-4 g/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-4 g/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-4 g/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,8 x 10-4 g/L | Upufret vand pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 1,1 x 10-6 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | Upufret vand pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molekylær vægt | 528,55 | ||
| pKa | 12,51±0,40 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | -4,70±0,60 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
| Damptryk | 6,91 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)
Massefylde
| Ejendom | Værdi | Tilstand | Kilde |
| Massefylde | 1,35±0,1 g/cm3 | Temp: 20 °C;Tryk: 760 Torr | (1) ACD |
| Molar volumen | 389,8±7,0 cm3/mol | Temp: 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 | |
| Ejendom | Værdi | Tilstand | Kilde |
| H Acceptorer | 9 | (1) ACD | |
| H Donorer | 1 | (1) ACD | |
| H Donor/Acceptorsum | 10 | (1) ACD | |
| logP | 4,424±0,618 | Temperatur: 25 °C | (1) ACD |
| Molekylær vægt | 528,55 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polar 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 | 688,2±65,0 °C | Tryk: 760 Torr | (1) ACD |
| Entalpi af fordampning | 105,96±3,0 kJ/mol | Tryk: 760 Torr | (1) ACD |
| Flammepunkt | 370,0±34,3 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
13C NMR
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