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

• ChemBase编号: 571404
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)CC(NC(=O)C(=O)c2ccccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-27-18-9-7-15(8-10-18)11-12-23-14-17(13-19(23)24)22-21(26)20(25)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3,(H,22,26)
• InChIKey: PGUIEYKKWIXRIC-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-oxo-2-phenylacetamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-oxo-2-phenylacetamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.147012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0063317
• LogD (pH = 7.4): 2.0063248
• Log P: 2.0063317
• 摩尔折射率: 100.9062 cm^3
• 极化性: 38.914127 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.24
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6