5-ethanesulfonamido-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-phenyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 622257
• 分子式: C22H24N6O4S
• 平均质量: 468.52876
• 单一同位素质量: 468.15797428
• SMILES: n1(c(nc2c1c(C(=O)N(Cc1nonc1C)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc(C(=O)N(Cc2nonc2C)C)c2c(c1)nc(n2C)c1ccccc1
• InChI: InChI=1S/C22H24N6O4S/c1-5-33(30,31)26-16-11-17(22(29)27(3)13-19-14(2)24-32-25-19)20-18(12-16)23-21(28(20)4)15-9-7-6-8-10-15/h6-12,26H,5,13H2,1-4H3
• InChIKey: VFDCVXSYBAKSCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.462215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1284039
• LogD (pH = 7.4): 1.1808078
• Log P: 1.2142396
• 摩尔折射率: 134.4467 cm^3
• 极化性: 48.662476 Å^3
• 极化表面积: 123.22 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: 8
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.26
• 极化表面积: 123.22 Å^2
• 可自由旋转的化学键: 5