5-ethanesulfonamido-N,1-dimethyl-2-phenyl-N-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 728501
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: n1(c(nc2c1c(C(=O)N(CCc1ccccc1)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CCc1ccccc1)C)C)c1ccccc1
• InChI: InChI=1S/C26H28N4O3S/c1-4-34(32,33)28-21-17-22(26(31)29(2)16-15-19-11-7-5-8-12-19)24-23(18-21)27-25(30(24)3)20-13-9-6-10-14-20/h5-14,17-18,28H,4,15-16H2,1-3H3
• InChIKey: YGGPKWMGMQWKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethanesulfonamido-N,1-dimethyl-2-phenyl-N-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-ethanesulfonamido-N,3-dimethyl-2-phenyl-N-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(ethylsulfonyl)amino]-N,1-dimethyl-2-phenyl-N-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.463024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.614503
• LogD (pH = 7.4): 3.66782
• Log P: 3.7012134
• 摩尔折射率: 144.7618 cm^3
• 极化性: 53.61817 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.32
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6