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

• ChemBase编号: 378564
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O3/c1-20(27-25(32)13-17-33-2)26-29-28-24-12-14-30(15-16-31(24)26)18-21-8-10-23(11-9-21)34-19-22-6-4-3-5-7-22/h3-11,20H,12-19H2,1-2H3,(H,27,32)
• InChIKey: HOBFILLZPVBKQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.961168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29194844
• LogD (pH = 7.4): 1.4677669
• Log P: 2.1387632
• 摩尔折射率: 133.3051 cm^3
• 极化性: 50.757072 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9