5-ethanesulfonamido-1-methyl-2-phenyl-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 315039
• 分子式: C24H26N4O3S2
• 平均质量: 482.61824
• 单一同位素质量: 482.14463271
• SMILES: n1(c(nc2c1c(C(=O)NC(Cc1cscc1)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(Cc1cscc1)C)C)c1ccccc1
• InChI: InChI=1S/C24H26N4O3S2/c1-4-33(30,31)27-19-13-20(24(29)25-16(2)12-17-10-11-32-15-17)22-21(14-19)26-23(28(22)3)18-8-6-5-7-9-18/h5-11,13-16,27H,4,12H2,1-3H3,(H,25,29)
• InChIKey: KQHKQVMPJSACJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.466579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.585464
• LogD (pH = 7.4): 3.6413586
• Log P: 3.6745543
• 摩尔折射率: 141.3897 cm^3
• 极化性: 52.255264 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.82
• LOG S: -6.16
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6