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

• ChemBase编号: 469170
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1ccccc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NCc2ccccc2)cc(c1)S(=O)(=O)Nc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C25H27N3O3S/c29-25(27-21-11-7-8-12-21)20-15-23(26-18-19-9-3-1-4-10-19)17-24(16-20)32(30,31)28-22-13-5-2-6-14-22/h1-6,9-10,13-17,21,26,28H,7-8,11-12,18H2,(H,27,29)
• InChIKey: JYNMUHMIAABXLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6792364
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.084555
• LogD (pH = 7.4): 3.9289882
• Log P: 4.0871806
• 摩尔折射率: 128.0849 cm^3
• 极化性: 49.069405 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 4.4
• LOG S: -6.27
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7