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

• ChemBase编号: 688022
• 分子式: C23H24N4O3S2
• 平均质量: 468.59166
• 单一同位素质量: 468.12898265
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1cscc1)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cscc1)C)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O3S2/c1-4-32(29,30)25-18-12-19(23(28)26(2)14-16-10-11-31-15-16)21-20(13-18)24-22(27(21)3)17-8-6-5-7-9-17/h5-13,15,25H,4,14H2,1-3H3
• InChIKey: BBEPBJFUKATGGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.462388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.106937
• LogD (pH = 7.4): 3.15957
• Log P: 3.192994
• 摩尔折射率: 137.1126 cm^3
• 极化性: 50.412582 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.46
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5