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

• ChemBase编号: 725943
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CC(NC(=O)C(C)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C(C)C
• InChI: InChI=1S/C17H24N2O3/c1-12(2)17(21)18-14-10-16(20)19(11-14)9-8-13-4-6-15(22-3)7-5-13/h4-7,12,14H,8-11H2,1-3H3,(H,18,21)
• InChIKey: DIDNLKKEHPELMJ-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-methylpropanamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methylpropanamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.400392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5360205
• LogD (pH = 7.4): 1.5360206
• Log P: 1.5360206
• 摩尔折射率: 84.4956 cm^3
• 极化性: 32.95313 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: 2.62
• LOG S: -2.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4