N-[2-(7-{[4-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2,4-dimethylbenzamide

• ChemBase编号: 342554
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C26H33N5O3/c1-19-3-8-23(20(2)17-19)26(33)27-11-9-24-28-29-25-10-12-30(13-14-31(24)25)18-21-4-6-22(7-5-21)34-16-15-32/h3-8,17,32H,9-16,18H2,1-2H3,(H,27,33)
• InChIKey: DMNRPHLLJOUHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[2-(7-{[4-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2,4-dimethylbenzamide
• 别名: N-(2-{7-[4-(2-hydroxyethoxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.972827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27680367
• LogD (pH = 7.4): 1.4898238
• Log P: 2.2105625
• 摩尔折射率: 134.7904 cm^3
• 极化性: 50.321228 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.73
• LOG S: -5.2
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9