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

• ChemBase编号: 380245
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: n1(c2c(C(=O)NCc3c(C)cccc3)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: Cc1ccccc1CNC(=O)c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C
• InChI: InChI=1S/C25H26N4O3S/c1-17-9-7-8-12-20(17)15-26-25(30)22-13-21(28-33(3,31)32)14-23-24(22)29(18(2)27-23)16-19-10-5-4-6-11-19/h4-14,28H,15-16H2,1-3H3,(H,26,30)
• InChIKey: ADJLIRAWLBDLED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.206895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.463425
• LogD (pH = 7.4): 2.9352906
• Log P: 3.016068
• 摩尔折射率: 129.2306 cm^3
• 极化性: 50.937805 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: 4.59
• LOG S: -6.81
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6