![C39H37N5O7 adenosien, N-benzoyl-5′-O- [Bis (4-metoksifeniel) fenielmetiel] -2′- O-metiel- (9ci, aci)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosine, N-Benzoyl-5′-O- [Bis (4-metoksifeniel) fenielmetiel] -2′- O-methyl- (9ci, ACI) het beeld](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 adenosien, N-benzoyl-5′-O- [Bis (4-metoksifeniel) fenielmetiel] -2′- O-metiel- (9ci, aci)
| Belangrike fisiese eienskappe | Waarde | Toestand |
| Molekulêre gewig | 687.74 | - |
| Digtheid (voorspel) | 1,32 ± 0,1 g/cm3 | Temp: 20 ° C; Druk: 760 Torr |
| PKA (voorspel) | 7,87 ± 0,43 | Die meeste suur temp: 25 ° C |
Kanonieke glimlagte 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
Isomeriese glimlagte
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
Duim
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) 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 -sleutel
Sarhdaqoznkzcc-cjegosrcsa-N
1 Ander naam vir hierdie stof
N-benzoyl-5′-o- [bis (4-methoxyphenyl) fenielmetiel] -2′-o-metieladenosien (ACI)
Spektra beskikbaar
1H NMR
13C NMR
Massa
Eiendom beskikbaar
Biologies
Chemies
Digtheid
Lipinski
Struktuurverwant
Biologies
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 47800 | Ph 1; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1,63 x 105 | Ph 2; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2.16 x 105 | Ph 3; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2.23 x 105 | Ph 4; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2.23 x 105 | Ph 5; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 2.18 x 105 | Ph 6; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 1,79 x 105 | Ph 7; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 64900 | Ph 8; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 10600 | Ph 9; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 3110 | Ph 10; Temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Chemies
| Eiendom | Waarde | Toestand | Bron |
| KOC | 50200 | Ph 1; Temp: 25 ° C | (1) ACD |
| KOC | 1,71 x 105 | Ph 2; Temp: 25 ° C | (1) ACD |
| KOC | 2.26 x 105 | Ph 3; Temp: 25 ° C | (1) ACD |
| KOC | 2.34 x 105 | Ph 4; Temp: 25 ° C | (1) ACD |
| KOC | 2.34 x 105 | Ph 5; Temp: 25 ° C | (1) ACD |
| KOC | 2,29 x 105 | Ph 6; Temp: 25 ° C | (1) ACD |
| KOC | 1,88 x 105 | Ph 7; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| KOC | 68000 | Ph 8; Temp: 25 ° C | (1) ACD |
| KOC | 11200 | Ph 9; Temp: 25 ° C | (1) ACD |
| KOC | 3260 | Ph 10; Temp: 25 ° C | (1) ACD |
| logd | 6.67 | Ph 1; Temp: 25 ° C | (1) ACD |
| logd | 7.21 | Ph 2; Temp: 25 ° C | (1) ACD |
| logd | 7.33 | Ph 3; Temp: 25 ° C | (1) ACD |
| logd | 7.34 | Ph 4; Temp: 25 ° C | (1) ACD |
| logd | 7.34 | Ph 5; Temp: 25 ° C | (1) ACD |
| logd | 7.33 | Ph 6; Temp: 25 ° C | (1) ACD |
| logd | 7.25 | Ph 7; Temp: 25 ° C | (1) ACD |
| logd | 6,80 | Ph 8; Temp: 25 ° C | (1) ACD |
| logd | 6.02 | Ph 9; Temp: 25 ° C | (1) ACD |
| logd | 5.49 | Ph 10; Temp: 25 ° C | (1) ACD |
| logp | 7.344 ± 0.723 | Temp: 25 ° C | (1) ACD |
| Massa intrinsieke oplosbaarheid | 2,7 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,2 x 10-5 g/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 3,7 x 10-6 g/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 2,8 x 10-6 g/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 2,8 x 10-6 g/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 2,8 x 10-6 g/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 2,8 x 10-6 g/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 3,4 x 10-6 g/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 9,6 x 10-6 g/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 5,7 x 10-5 g/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 1,9 x 10-4 g/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 3,4 x 10-6 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molêre intrinsieke oplosbaarheid | 3,9 x 10-9 mol/l | Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,8 x 10-8 mol/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 5.4 x 10-9 mol/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 4.1 x 10-9 mol/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 4,0 x 10-9 mol/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 4,0 x 10-9 mol/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre oplosbaarheid | 4,0 x 10-9 mol/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 4,9 x 10-9 mol/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,4 x 10-8 mol/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 8.3 x 10-8 mol/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 2,8 x 10-7 mol/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 4,9 x 10-9 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 687.74 | ||
| pka | 7,87 ± 0,43 | Die meeste suur temp: 25 ° C | (1) ACD |
| pka | 1,39 ± 0,10 | Die meeste basiese temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1,32 ± 0,1 g/cm3 | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 518,5 ± 7,0 cm3/mol | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare bindings | 12 | (1) ACD | |
| H Acceptors | 12 | (1) ACD | |
| H -donateurs | 2 | (1) ACD | |
| H Skenker/Acceptor Sum | 14 | (1) ACD | |
| logp | 7.344 ± 0.723 | Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 687.74 |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Pooloppervlakte | 139 A2 | (1) ACD | |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Spektra beskikbaar
1H NMR
Spektra beskikbaar
13C NMR
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