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

• ChemBase编号: 532014
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(F)cc2)c(c(ccc1)C)O
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cccc(c1O)C
• InChI: InChI=1S/C20H21FN2O3/c1-13-3-2-4-17(19(13)25)20(26)22-16-11-18(24)23(12-16)10-9-14-5-7-15(21)8-6-14/h2-8,16,25H,9-12H2,1H3,(H,22,26)
• InChIKey: DPZDXTQWVTZXNX-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-hydroxy-3-methylbenzamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-hydroxy-3-methylbenzamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-hydroxy-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.565284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3065312
• LogD (pH = 7.4): 3.2783902
• Log P: 3.3069022
• 摩尔折射率: 96.74 cm^3
• 极化性: 36.343735 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: 3.13
• LOG S: -3.89
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5