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

• ChemBase编号: 434027
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C19H23FN2O3S/c1-22(2)26(24,25)13-12-21-19(23)14-18(15-6-4-3-5-7-15)16-8-10-17(20)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,21,23)
• InChIKey: QUALNFRVXDECMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.928588
• LogD (pH = 7.4): 1.9285882
• Log P: 1.9285882
• 摩尔折射率: 99.5606 cm^3
• 极化性: 39.008877 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7