1-ethyl-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 572601
• 分子式: C15H16F4N2O2
• 平均质量: 332.2933528
• 单一同位素质量: 332.11479064
• SMILES: C1(C(=O)NCc2c(C(F)(F)F)ccc(c2)F)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C15H16F4N2O2/c1-2-21-8-10(6-13(21)22)14(23)20-7-9-5-11(16)3-4-12(9)15(17,18)19/h3-5,10H,2,6-8H2,1H3,(H,20,23)
• InChIKey: OXXKOCRPPKQKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-[5-fluoro-2-(trifluoromethyl)benzyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0953455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5412836
• LogD (pH = 7.4): 1.5412829
• Log P: 1.5412837
• 摩尔折射率: 75.5107 cm^3
• 极化性: 27.75585 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.67
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5