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

• ChemBase编号: 778627
• 分子式: C14H17FN2O3
• 平均质量: 280.2947832
• 单一同位素质量: 280.12232063
• SMILES: N1(C(=O)CC(C1)NC(=O)CO)CCc1ccc(F)cc1
• Canonical SMILES: OCC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C14H17FN2O3/c15-11-3-1-10(2-4-11)5-6-17-8-12(7-14(17)20)16-13(19)9-18/h1-4,12,18H,5-9H2,(H,16,19)
• InChIKey: BLGPXKGPIAYTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-hydroxyacetamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-hydroxyacetamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.165988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22437638
• LogD (pH = 7.4): -0.22437705
• Log P: -0.22437637
• 摩尔折射率: 70.7496 cm^3
• 极化性: 27.11906 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.09
• LOG S: -2.63
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5