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

• ChemBase编号: 710597
• 分子式: C22H24N6O4S
• 平均质量: 468.52876
• 单一同位素质量: 468.15797428
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)N(Cc3nonc3C)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C22H24N6O4S/c1-5-28-15(3)23-19-12-16(26-33(30,31)17-9-7-6-8-10-17)11-18(21(19)28)22(29)27(4)13-20-14(2)24-32-25-20/h6-12,26H,5,13H2,1-4H3
• InChIKey: HSHRPGFLQPEWKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5763645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72170264
• LogD (pH = 7.4): 1.0606794
• Log P: 1.141249
• 摩尔折射率: 123.811 cm^3
• 极化性: 47.894238 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: 2.47
• LOG S: -3.86
• 极化表面积: 123.22 Å^2
• 可自由旋转的化学键: 5