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

• ChemBase编号: 735074
• 分子式: C15H17F3N2O3
• 平均质量: 330.3022896
• 单一同位素质量: 330.11912707
• SMILES: C1(C(=O)NCc2cc(OC(F)(F)F)ccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c1-2-20-9-11(7-13(20)21)14(22)19-8-10-4-3-5-12(6-10)23-15(16,17)18/h3-6,11H,2,7-9H2,1H3,(H,19,22)
• InChIKey: VMGRTXKBEIREHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.654413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9518448
• LogD (pH = 7.4): 1.9518447
• Log P: 1.9518448
• 摩尔折射率: 72.3909 cm^3
• 极化性: 28.688145 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6