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

• ChemBase编号: 543763
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: C(=O)(c1c(O)cccc1)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccccc1O
• InChI: InChI=1S/C19H19FN2O3/c20-14-7-5-13(6-8-14)9-10-22-12-15(11-18(22)24)21-19(25)16-3-1-2-4-17(16)23/h1-8,15,23H,9-12H2,(H,21,25)
• InChIKey: UAGZWEIAMOJVKQ-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-hydroxybenzamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-hydroxybenzamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.189686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7926006
• LogD (pH = 7.4): 2.7286677
• Log P: 2.7934809
• 摩尔折射率: 91.6988 cm^3
• 极化性: 34.584084 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: 2.67
• LOG S: -3.4
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5