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

• ChemBase编号: 419343
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: n1(c2c(C(=O)NCc3cc(OC)ccc3)cc(NS(=O)(=O)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cc(cc2c1n(Cc1ccccc1)c(n2)C)NS(=O)(=O)C
• InChI: InChI=1S/C25H26N4O4S/c1-17-27-23-14-20(28-34(3,31)32)13-22(24(23)29(17)16-18-8-5-4-6-9-18)25(30)26-15-19-10-7-11-21(12-19)33-2/h4-14,28H,15-16H2,1-3H3,(H,26,30)
• InChIKey: XFONVXANKAVTIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.206896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7923285
• LogD (pH = 7.4): 2.2641978
• Log P: 2.3449752
• 摩尔折射率: 130.6526 cm^3
• 极化性: 51.689846 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: 4.06
• LOG S: -6.42
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6