1-ethyl-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 663819
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C1(C(=O)NCCc2c3c(ccc2OC)cccc3)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C20H24N2O3/c1-3-22-13-15(12-19(22)23)20(24)21-11-10-17-16-7-5-4-6-14(16)8-9-18(17)25-2/h4-9,15H,3,10-13H2,1-2H3,(H,21,24)
• InChIKey: GEEOPKCAUOQEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-[2-(2-methoxy-1-naphthyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.724363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6412
• LogD (pH = 7.4): 1.6412
• Log P: 1.6412
• 摩尔折射率: 96.989 cm^3
• 极化性: 38.610146 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: 2.02
• LOG S: -3.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6