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

• ChemBase编号: 612742
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: C1(=O)N(CCC1C(=O)NCc1cc(OC(F)(F)F)ccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H17F3N2O3/c20-19(21,22)27-15-8-4-5-13(11-15)12-23-17(25)16-9-10-24(18(16)26)14-6-2-1-3-7-14/h1-8,11,16H,9-10,12H2,(H,23,25)
• InChIKey: RCHVYVZTGBBZQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.98675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6090221
• LogD (pH = 7.4): 3.6090212
• Log P: 3.6090221
• 摩尔折射率: 87.6257 cm^3
• 极化性: 34.46428 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: 3.92
• LOG S: -4.69
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5