3-methanesulfonamido-5-({[(3-methylphenyl)methyl]amino}methyl)-N-phenylbenzamide

• ChemBase编号: 416722
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: S(=O)(=O)(Nc1cc(C(=O)Nc2ccccc2)cc(c1)CNCc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)CNCc1cc(cc(c1)C(=O)Nc1ccccc1)NS(=O)(=O)C
• InChI: InChI=1S/C23H25N3O3S/c1-17-7-6-8-18(11-17)15-24-16-19-12-20(14-22(13-19)26-30(2,28)29)23(27)25-21-9-4-3-5-10-21/h3-14,24,26H,15-16H2,1-2H3,(H,25,27)
• InChIKey: NEBSGBUXNQQNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-5-({[(3-methylphenyl)methyl]amino}methyl)-N-phenylbenzamide
• IUPAC传统名: 3-methanesulfonamido-5-({[(3-methylphenyl)methyl]amino}methyl)-N-phenylbenzamide
• 别名: 3-{[(3-methylbenzyl)amino]methyl}-5-[(methylsulfonyl)amino]-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 9.052191
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6317241
• LogD (pH = 7.4): 2.3444548
• Log P: 2.8806891
• 摩尔折射率: 121.1765 cm^3
• 极化性: 46.64069 Å^3
• 极化表面积: 87.3 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: 4
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.5
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7