1-benzyl-5-methanesulfonamido-2-methyl-N-(1-phenylcyclopropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 390292
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: n1(c2c(C(=O)NC3(CC3)c3ccccc3)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C26H26N4O3S/c1-18-27-23-16-21(29-34(2,32)33)15-22(24(23)30(18)17-19-9-5-3-6-10-19)25(31)28-26(13-14-26)20-11-7-4-8-12-20/h3-12,15-16,29H,13-14,17H2,1-2H3,(H,28,31)
• InChIKey: RKDYYRQOGAIOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-methanesulfonamido-2-methyl-N-(1-phenylcyclopropyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-6-methanesulfonamido-2-methyl-N-(1-phenylcyclopropyl)-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-2-methyl-5-[(methylsulfonyl)amino]-N-(1-phenylcyclopropyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.20585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3427563
• LogD (pH = 7.4): 2.8113754
• Log P: 2.89198
• 摩尔折射率: 131.2902 cm^3
• 极化性: 52.12675 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 4.49
• LOG S: -5.87
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6