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

• ChemBase编号: 390569
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: n1(c(nc2c1c(C(=O)NCc1cc(OC)ccc1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC
• InChI: InChI=1S/C25H26N4O4S/c1-4-34(31,32)28-19-14-21(25(30)26-16-17-9-8-12-20(13-17)33-3)23-22(15-19)27-24(29(23)2)18-10-6-5-7-11-18/h5-15,28H,4,16H2,1-3H3,(H,26,30)
• InChIKey: GMZGBKJVWSVRSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.466439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9422898
• LogD (pH = 7.4): 2.9980032
• Log P: 3.031205
• 摩尔折射率: 141.5733 cm^3
• 极化性: 52.439396 Å^3
• 极化表面积: 102.32 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: 6
• 质子供体: 2
• Log P: 4.65
• LOG S: -5.79
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5