N-(1-{7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-methoxyacetamide

• ChemBase编号: 358110
• 分子式: C23H34ClN5O4
• 平均质量: 480.00016
• 单一同位素质量: 479.22993227
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1Cl)OC)OC)CC(C)C
• InChI: InChI=1S/C23H34ClN5O4/c1-15(2)12-17(25-20(30)14-31-3)23-27-26-19-8-9-28(10-11-29(19)23)13-16-6-7-18(32-4)22(33-5)21(16)24/h6-7,15,17H,8-14H2,1-5H3,(H,25,30)
• InChIKey: XHCBTIVNNJOQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-methoxyacetamide
• IUPAC传统名: N-(1-{7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-methoxyacetamide
• 别名: N-{1-[7-(2-chloro-3,4-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.037179
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.30991307
• LogD (pH = 7.4): 1.397422
• Log P: 1.8777608
• 摩尔折射率: 128.9347 cm^3
• 极化性: 49.321205 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.79
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6