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

• ChemBase编号: 385946
• 分子式: C22H24N6O3S
• 平均质量: 452.52936
• 单一同位素质量: 452.16305966
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1ncc[nH]1)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ncc[nH]1)C)C)c1ccccc1
• InChI: InChI=1S/C22H24N6O3S/c1-4-32(30,31)26-16-12-17(22(29)27(2)14-19-23-10-11-24-19)20-18(13-16)25-21(28(20)3)15-8-6-5-7-9-15/h5-13,26H,4,14H2,1-3H3,(H,23,24)
• InChIKey: ROJSTNGAIVNQCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.464472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65132064
• LogD (pH = 7.4): 1.3091011
• Log P: 1.3672487
• 摩尔折射率: 132.2886 cm^3
• 极化性: 48.58046 Å^3
• 极化表面积: 112.98 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: 2.26
• LOG S: -4.87
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 5