3-fluoro-2-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 747284
• 分子式: C15H19FN2O4
• 平均质量: 310.3207632
• 单一同位素质量: 310.13288532
• SMILES: c1(C(=O)NCC2CN(C(=O)C2)CCOC)c(c(F)ccc1)O
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1cccc(c1O)F
• InChI: InChI=1S/C15H19FN2O4/c1-22-6-5-18-9-10(7-13(18)19)8-17-15(21)11-3-2-4-12(16)14(11)20/h2-4,10,20H,5-9H2,1H3,(H,17,21)
• InChIKey: MGSJHLLUZGSGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-fluoro-2-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}benzamide
• 别名: 3-fluoro-2-hydroxy-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 7.2320814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6143162
• LogD (pH = 7.4): 0.23491825
• Log P: 0.6222181
• 摩尔折射率: 78.4687 cm^3
• 极化性: 29.47293 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: 1.09
• LOG S: -1.81
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6