3-{[(4-chlorophenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 397271
• 分子式: C25H28ClN3O4S
• 平均质量: 502.02552
• 单一同位素质量: 501.14890507
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1ccc(Cl)cc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2ccc(cc2)Cl)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C25H28ClN3O4S/c1-17(19-7-11-23(33-4)12-8-19)28-25(30)20-13-22(15-24(14-20)34(31,32)29(2)3)27-16-18-5-9-21(26)10-6-18/h5-15,17,27H,16H2,1-4H3,(H,28,30)/t17-/m1/s1
• InChIKey: CYXSOKUNMDBOJX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-chlorophenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-{[(4-chlorophenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 3-[(4-chlorobenzyl)amino]-5-[(dimethylamino)sulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.229132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8855283
• LogD (pH = 7.4): 3.8856168
• Log P: 3.885618
• 摩尔折射率: 137.0902 cm^3
• 极化性: 52.359497 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.68
• LOG S: -6.97
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7