![C39H37N5O7 Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI) Udvalgt billede](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosin, N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyl- (9CI, ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 687,74 | - |
| Tæthed (forudsagt) | 1,32±0,1 g/cm3 | Temp: 20°C; Tryk: 760 Torr |
| pKa (forudsagt) | 7,87±0,43 | Mest sure temperatur: 25 °C |
Kanoniske SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6 )C(O)C3OC)C=7C=CC=CC7
Isomere SMIL
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC =CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6) C7=CC=CC=C7
InChI
InChI=1S/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9 -13-26,28-16-20-30(48-2)21-17-28)50-22-31-33(45)34(49-3)38(51- 31)44-24-42-32-35(40-23-41-36(32)44)43-37(46)25-10-6-4-7-11-25/ h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40,41,43,46)/t31-,33-,
34-,38-/m1/s1
InChI nøgle
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Andet navn for dette stof
N-benzoyl-5'-O-[bis(4-methoxyphenyl)phenylmethyl]-2'-O-methyladenosin (ACI)
Spectra tilgængelige
1H NMR
13C NMR
Masse
Egenskaber til rådighed
Biologisk
Kemisk
Tæthed
Lipinski
Strukturrelateret
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 47800 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,63 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2,16 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2,23 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2,23 x 105 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2,18 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,79 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 64900 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 10600 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 3110 | 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 | 50200 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 1,71 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 2,26 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 2,29 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 1,88 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 68.000 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 11200 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 3260 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 6,67 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 7.21 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 7,33 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 7,34 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 7,34 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 7,33 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 7,25 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 6,80 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 6.02 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 5,49 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 7,344±0,723 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 2,7 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,2 x 10-5 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,7 x 10-6 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,8 x 10-6 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,8 x 10-6 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,8 x 10-6 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,8 x 10-6 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,4 x 10-6 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,6 x 10-6 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,7 x 10-5 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,9 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,4 x 10-6 g/L | Upufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 3,9 x 10-9 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,8 x 10-8 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,4 x 10-9 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,1 x 10-9 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,0 x 10-9 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,0 x 10-9 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 4,0 x 10-9 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,9 x 10-9 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 8,3 x 10-8 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,8 x 10-7 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 4,9 x 10-9 mol/L | Upufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 687,74 | ||
| pKa | 7,87±0,43 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 1,39±0,10 | Mest grundlæggende 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 | 1,32±0,1 g/cm3 | Temp: 20°C; Tryk: 760 Torr | (1) ACD |
| Molar volumen | 518,5±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 | 12 | (1) ACD | |
| H Acceptorer | 12 | (1) ACD | |
| H Donorer | 2 | (1) ACD | |
| H Donor/Acceptorsum | 14 | (1) ACD | |
| logP | 7,344±0,723 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 687,74 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polar overfladeareal | 139 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
Spectra tilgængelige
13C NMR
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