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

• ChemBase编号: 777092
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: N1(C(=O)CC(NC(=O)c2cc(c(cc2)OC)O)C1)CCc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1O)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O4/c1-27-18-7-4-14(10-17(18)24)20(26)22-16-11-19(25)23(12-16)9-8-13-2-5-15(21)6-3-13/h2-7,10,16,24H,8-9,11-12H2,1H3,(H,22,26)
• InChIKey: ZOGNEECRFAPQMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.273055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9857366
• LogD (pH = 7.4): 1.9800732
• Log P: 1.9858096
• 摩尔折射率: 98.162 cm^3
• 极化性: 37.12682 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.57
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6