ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate

• ChemBase编号: 311994
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: C1(C(=O)CN(C1)c1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CN(CC1=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H17NO3/c1-3-18-14(17)12-8-15(9-13(12)16)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: QZJODNBVNVAISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate
• 别名: ethyl 1-(4-methylphenyl)-4-oxo-3-pyrrolidinecarboxylate

登记号

• CAS号: 745043-75-8
• MDL号: MFCD20503026

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.811366
• LogD (pH = 7.4): 2.8106108
• Log P: 2.5780425
• 摩尔折射率: 69.1132 cm^3
• 极化性: 26.239454 Å^3
• 极化表面积: 46.61 Å^2