3-(2-fluorophenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]-3-phenylpropanamide

• ChemBase编号: 583400
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(N(CCNC(=O)CC(c1c(F)cccc1)c1ccccc1)C)C
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C19H23FN2O3S/c1-22(26(2,24)25)13-12-21-19(23)14-17(15-8-4-3-5-9-15)16-10-6-7-11-18(16)20/h3-11,17H,12-14H2,1-2H3,(H,21,23)
• InChIKey: QMQAZRLNVOWYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.8603525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7763989
• LogD (pH = 7.4): 1.7763989
• Log P: 1.7763989
• 摩尔折射率: 99.4368 cm^3
• 极化性: 39.008743 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