1-ethyl-5-oxo-N-[2-(2-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 611808
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)NCCc2c(Oc3ccccc3)cccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-2-23-15-17(14-20(23)24)21(25)22-13-12-16-8-6-7-11-19(16)26-18-9-4-3-5-10-18/h3-11,17H,2,12-15H2,1H3,(H,22,25)
• InChIKey: PHCPTFQYHBWBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-oxo-N-[2-(2-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-oxo-N-[2-(2-phenoxyphenyl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-ethyl-5-oxo-N-[2-(2-phenoxyphenyl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.464237
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3096817
• LogD (pH = 7.4): 2.3096817
• Log P: 2.3096817
• 摩尔折射率: 100.3164 cm^3
• 极化性: 38.914845 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: 2.87
• LOG S: -4.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7