1-ethyl-5-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 664111
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C1(C(=O)NCCc2ccc(C(F)(F)F)cc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-2-21-10-12(9-14(21)22)15(23)20-8-7-11-3-5-13(6-4-11)16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H,20,23)
• InChIKey: QZAKAZAVFBQHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxamide
• 别名: 1-ethyl-5-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.041086
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6872429
• LogD (pH = 7.4): 1.6872429
• Log P: 1.687243
• 摩尔折射率: 80.0493 cm^3
• 极化性: 29.72909 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: 1.45
• LOG S: -2.83
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6