2-fluoro-4-hydroxy-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide

• ChemBase编号: 817485
• 分子式: C13H15FN2O4
• 平均质量: 282.2676032
• 单一同位素质量: 282.10158519
• SMILES: c1(C(=O)NCC2OCC(=O)N(C2)C)c(cc(cc1)O)F
• Canonical SMILES: Oc1ccc(c(c1)F)C(=O)NCC1OCC(=O)N(C1)C
• InChI: InChI=1S/C13H15FN2O4/c1-16-6-9(20-7-12(16)18)5-15-13(19)10-3-2-8(17)4-11(10)14/h2-4,9,17H,5-7H2,1H3,(H,15,19)
• InChIKey: NCGQRJWZKCXXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-hydroxy-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide
• IUPAC传统名: 2-fluoro-4-hydroxy-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide
• 别名: 2-fluoro-4-hydroxy-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.6800504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15648146
• LogD (pH = 7.4): -0.3352588
• Log P: -0.15364176
• 摩尔折射率: 68.6753 cm^3
• 极化性: 25.83408 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -1.77
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3