1-cyclopropyl-N-{[3-(difluoromethoxy)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 387934
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc(OC(F)F)ccc1)C1CC1
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)C1CC(=O)N(C1)C1CC1)F
• InChI: InChI=1S/C16H18F2N2O3/c17-16(18)23-13-3-1-2-10(6-13)8-19-15(22)11-7-14(21)20(9-11)12-4-5-12/h1-3,6,11-12,16H,4-5,7-9H2,(H,19,22)
• InChIKey: AVESMBUVXLJBMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.212789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3985767
• LogD (pH = 7.4): 1.3985767
• Log P: 1.3985769
• 摩尔折射率: 78.2553 cm^3
• 极化性: 29.94766 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: 0.43
• LOG S: -1.93
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6