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

• ChemBase编号: 331712
• 分子式: C23H23N5O3S
• 平均质量: 449.52542
• 单一同位素质量: 449.15216062
• SMILES: n1(c(nc2c1c(C(=O)NCc1cnccc1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1cccnc1)C)c1ccccc1
• InChI: InChI=1S/C23H23N5O3S/c1-3-32(30,31)27-18-12-19(23(29)25-15-16-8-7-11-24-14-16)21-20(13-18)26-22(28(21)2)17-9-5-4-6-10-17/h4-14,27H,3,15H2,1-2H3,(H,25,29)
• InChIKey: KNTKPVZLQSDSEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.466532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8097707
• LogD (pH = 7.4): 1.9369882
• Log P: 1.9712037
• 摩尔折射率: 132.9532 cm^3
• 极化性: 49.02251 Å^3
• 极化表面积: 105.98 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: 6
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.29
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5