N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2-dimethylpropanamide

• ChemBase编号: 738711
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CC(NC(=O)C(C)(C)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,3)17(22)19-14-11-16(21)20(12-14)10-9-13-5-7-15(23-4)8-6-13/h5-8,14H,9-12H2,1-4H3,(H,19,22)
• InChIKey: GSSXAQSVOFWKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.404501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0920348
• LogD (pH = 7.4): 2.0920348
• Log P: 2.0920348
• 摩尔折射率: 88.9966 cm^3
• 极化性: 34.79224 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: 3.02
• LOG S: -2.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5