N-({3-[4-(methylsulfamoyl)phenyl]phenyl}methyl)propanamide

• ChemBase编号: 359053
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S(=O)(=O)(c1ccc(c2cc(CNC(=O)CC)ccc2)cc1)NC
• Canonical SMILES: CCC(=O)NCc1cccc(c1)c1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H20N2O3S/c1-3-17(20)19-12-13-5-4-6-15(11-13)14-7-9-16(10-8-14)23(21,22)18-2/h4-11,18H,3,12H2,1-2H3,(H,19,20)
• InChIKey: SYHLDICJCZJKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[4-(methylsulfamoyl)phenyl]phenyl}methyl)propanamide
• IUPAC传统名: N-({3-[4-(methylsulfamoyl)phenyl]phenyl}methyl)propanamide
• 别名: N-({4'-[(methylamino)sulfonyl]biphenyl-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.1972685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0953212
• LogD (pH = 7.4): 2.0947158
• Log P: 2.0953288
• 摩尔折射率: 90.7929 cm^3
• 极化性: 36.95459 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.05
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5