5-benzenesulfonamido-1-ethyl-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 359521
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NC(CO)(C)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: OCC(NC(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C21H26N4O4S/c1-5-25-14(2)22-18-12-15(24-30(28,29)16-9-7-6-8-10-16)11-17(19(18)25)20(27)23-21(3,4)13-26/h6-12,24,26H,5,13H2,1-4H3,(H,23,27)
• InChIKey: XBRDTGXSSKLJMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.57731
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.969352
• LogD (pH = 7.4): 1.3173978
• Log P: 1.3971858
• 摩尔折射率: 115.2111 cm^3
• 极化性: 45.696392 Å^3
• 极化表面积: 113.32 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: 3
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5