3-(cyclohexylamino)-N-cyclopentyl-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 517046
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NC2CCCC2)c1)NC1CCCCC1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NC2CCCCC2)cc(c1)S(=O)(=O)Nc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C24H31N3O3S/c28-24(26-20-11-7-8-12-20)18-15-22(25-19-9-3-1-4-10-19)17-23(16-18)31(29,30)27-21-13-5-2-6-14-21/h2,5-6,13-17,19-20,25,27H,1,3-4,7-12H2,(H,26,28)
• InChIKey: KPMSVCPRYUQBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylamino)-N-cyclopentyl-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: 3-(cyclohexylamino)-N-cyclopentyl-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-(cyclohexylamino)-N-cyclopentylbenzamide

理论计算性质

JChem

• Acid pKa: 7.6794915
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.15815
• LogD (pH = 7.4): 4.003839
• Log P: 4.161978
• 摩尔折射率: 124.4865 cm^3
• 极化性: 47.95998 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.98
• LOG S: -6.11
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6