5-ethanesulfonamido-1-methyl-2-phenyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 395630
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: n1(c(nc2c1c(C(=O)NCCc1ncccc1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1ccccn1)C)c1ccccc1
• InChI: InChI=1S/C24H25N5O3S/c1-3-33(31,32)28-19-15-20(24(30)26-14-12-18-11-7-8-13-25-18)22-21(16-19)27-23(29(22)2)17-9-5-4-6-10-17/h4-11,13,15-16,28H,3,12,14H2,1-2H3,(H,26,30)
• InChIKey: BJMMLTVHMVVJDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.467115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1561227
• LogD (pH = 7.4): 2.2559314
• Log P: 2.2896883
• 摩尔折射率: 137.1304 cm^3
• 极化性: 50.867245 Å^3
• 极化表面积: 105.98 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: 6
• 质子供体: 2
• Log P: 3.36
• LOG S: -5.96
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6