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

• ChemBase编号: 485009
• 分子式: C15H18F2N2O3
• 平均质量: 312.3118264
• 单一同位素质量: 312.12854889
• SMILES: C1(C(=O)NCc2cc(OC(F)F)ccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C15H18F2N2O3/c1-2-19-9-11(7-13(19)20)14(21)18-8-10-4-3-5-12(6-10)22-15(16)17/h3-6,11,15H,2,7-9H2,1H3,(H,18,21)
• InChIKey: MSKRZYBXPCYZOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2898202
• LogD (pH = 7.4): 1.2898202
• Log P: 1.2898202
• 摩尔折射率: 75.7927 cm^3
• 极化性: 28.83221 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: 0.59
• LOG S: -1.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6