3-(cyclohexylamino)-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 493625
• 分子式: C24H33N3O4S
• 平均质量: 459.60152
• 单一同位素质量: 459.21917755
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)c1)NC1CCCCC1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NC2CCCCC2)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C24H33N3O4S/c1-17(18-10-12-22(31-4)13-11-18)25-24(28)19-14-21(26-20-8-6-5-7-9-20)16-23(15-19)32(29,30)27(2)3/h10-17,20,26H,5-9H2,1-4H3,(H,25,28)/t17-/m1/s1
• InChIKey: XLXVUNMTAIBJDL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylamino)-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-(cyclohexylamino)-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 3-(cyclohexylamino)-5-[(dimethylamino)sulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.230549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3550608
• LogD (pH = 7.4): 3.356354
• Log P: 3.3563707
• 摩尔折射率: 128.687 cm^3
• 极化性: 49.374325 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 4.55
• LOG S: -5.77
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6