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

• ChemBase编号: 430608
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: n1(c2c(C(=O)NCC(C)C)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C)C
• InChI: InChI=1S/C21H26N4O3S/c1-14(2)12-22-21(26)18-10-17(24-29(4,27)28)11-19-20(18)25(15(3)23-19)13-16-8-6-5-7-9-16/h5-11,14,24H,12-13H2,1-4H3,(H,22,26)
• InChIKey: NQQOINCRPCVJDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.207628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4673828
• LogD (pH = 7.4): 1.9415715
• Log P: 2.0224767
• 摩尔折射率: 113.321 cm^3
• 极化性: 45.105217 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: 3.63
• LOG S: -5.94
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5