N-[2-(2-ethoxyphenyl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 480572
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(OCC)cccc1)C(C)C
• Canonical SMILES: CCOc1ccccc1CCNC(=O)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C18H26N2O3/c1-4-23-16-8-6-5-7-14(16)9-10-19-18(22)15-11-17(21)20(12-15)13(2)3/h5-8,13,15H,4,9-12H2,1-3H3,(H,19,22)
• InChIKey: JEODZJVRJWCIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenyl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenyl)ethyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2-ethoxyphenyl)ethyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.695894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4251062
• LogD (pH = 7.4): 1.4251062
• Log P: 1.4251062
• 摩尔折射率: 89.7062 cm^3
• 极化性: 34.792236 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7