N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-methoxy-2-phenylacetamide

• ChemBase编号: 489382
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: C1(=O)N(CC(C1)NC(=O)C(c1ccccc1)OC)CC
• Canonical SMILES: COC(c1ccccc1)C(=O)NC1CC(=O)N(C1)CC
• InChI: InChI=1S/C15H20N2O3/c1-3-17-10-12(9-13(17)18)16-15(19)14(20-2)11-7-5-4-6-8-11/h4-8,12,14H,3,9-10H2,1-2H3,(H,16,19)
• InChIKey: RUXVTMQJPAPHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-methoxy-2-phenylacetamide
• 别名: N-(1-ethyl-5-oxo-3-pyrrolidinyl)-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.667723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5561512
• LogD (pH = 7.4): 0.55615103
• Log P: 0.5561513
• 摩尔折射率: 75.0233 cm^3
• 极化性: 29.288742 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -1.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3