N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 721745
• 分子式: C15H16F4N2O2
• 平均质量: 332.2933528
• 单一同位素质量: 332.11479064
• SMILES: C(c1cc(cc(c1)CNC(=O)CCN1C(=O)CCC1)F)(F)(F)F
• Canonical SMILES: O=C(CCN1CCCC1=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F4N2O2/c16-12-7-10(6-11(8-12)15(17,18)19)9-20-13(22)3-5-21-4-1-2-14(21)23/h6-8H,1-5,9H2,(H,20,22)
• InChIKey: BDWWLUSWJKRSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.159249
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5208198
• LogD (pH = 7.4): 1.5208192
• Log P: 1.5208198
• 摩尔折射率: 75.4602 cm^3
• 极化性: 27.755802 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6