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

• ChemBase编号: 409674
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: C1(C(=O)NCCc2c(OC(F)(F)F)cccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c1-2-21-10-12(9-14(21)22)15(23)20-8-7-11-5-3-4-6-13(11)24-16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H,20,23)
• InChIKey: VYZVJMUOJYEFGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.240506
• LogD (pH = 7.4): 2.240506
• Log P: 2.2405062
• 摩尔折射率: 77.1459 cm^3
• 极化性: 30.497393 Å^3
• 极化表面积: 58.64 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: 1.83
• LOG S: -3.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7