N-[2-(dimethylsulfamoyl)ethyl]-3-(4-methoxyphenyl)-3-phenylpropanamide

• ChemBase编号: 424267
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C20H26N2O4S/c1-22(2)27(24,25)14-13-21-20(23)15-19(16-7-5-4-6-8-16)17-9-11-18(26-3)12-10-17/h4-12,19H,13-15H2,1-3H3,(H,21,23)
• InChIKey: DUSZNYVKMJDFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-3-(4-methoxyphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.412002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6282148
• LogD (pH = 7.4): 1.628215
• Log P: 1.628215
• 摩尔折射率: 105.8074 cm^3
• 极化性: 41.850925 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.14
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8