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

• ChemBase编号: 439222
• 分子式: C26H28F3N3O4S
• 平均质量: 535.5784296
• 单一同位素质量: 535.17526205
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1cc(C(F)(F)F)ccc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2cccc(c2)C(F)(F)F)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C26H28F3N3O4S/c1-17(19-8-10-23(36-4)11-9-19)31-25(33)20-13-22(15-24(14-20)37(34,35)32(2)3)30-16-18-6-5-7-21(12-18)26(27,28)29/h5-15,17,30H,16H2,1-4H3,(H,31,33)/t17-/m1/s1
• InChIKey: KSONXGJAEYWTCC-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-({[3-(trifluoromethyl)phenyl]methyl}amino)benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-({[3-(trifluoromethyl)phenyl]methyl}amino)benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-{[3-(trifluoromethyl)benzyl]amino}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): 4.1593323
• LogD (pH = 7.4): 4.1594205
• Log P: 4.1594214
• 摩尔折射率: 138.2591 cm^3
• 极化性: 51.540966 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.85
• LOG S: -7.69
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7