3-{[(4-chlorophenyl)methyl]amino}-N-(4-methoxyphenyl)-5-(methylsulfamoyl)benzamide

• ChemBase编号: 434852
• 分子式: C22H22ClN3O4S
• 平均质量: 459.94578
• 单一同位素质量: 459.10195488
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2ccc(cc2)OC)cc(c1)NCc1ccc(Cl)cc1)NC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cc(NCc2ccc(cc2)Cl)cc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C22H22ClN3O4S/c1-24-31(28,29)21-12-16(22(27)26-18-7-9-20(30-2)10-8-18)11-19(13-21)25-14-15-3-5-17(23)6-4-15/h3-13,24-25H,14H2,1-2H3,(H,26,27)
• InChIKey: VRKRAVVKFQONJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-chlorophenyl)methyl]amino}-N-(4-methoxyphenyl)-5-(methylsulfamoyl)benzamide
• IUPAC传统名: 3-{[(4-chlorophenyl)methyl]amino}-N-(4-methoxyphenyl)-5-(methylsulfamoyl)benzamide
• 别名: 3-[(4-chlorobenzyl)amino]-N-(4-methoxyphenyl)-5-[(methylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.937731
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5383685
• LogD (pH = 7.4): 3.5373473
• Log P: 3.5384622
• 摩尔折射率: 124.7205 cm^3
• 极化性: 47.030876 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 3.74
• LOG S: -5.85
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6