4-fluoro-3-hydroxy-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 446713
• 分子式: C12H10FN3O2
• 平均质量: 247.2251032
• 单一同位素质量: 247.0757048
• SMILES: C(=O)(c1cc(c(cc1)F)O)NCc1ncncc1
• Canonical SMILES: O=C(c1ccc(c(c1)O)F)NCc1ccncn1
• InChI: InChI=1S/C12H10FN3O2/c13-10-2-1-8(5-11(10)17)12(18)15-6-9-3-4-14-7-16-9/h1-5,7,17H,6H2,(H,15,18)
• InChIKey: PSPYOHXEKCZCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-hydroxy-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 4-fluoro-3-hydroxy-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 4-fluoro-3-hydroxy-N-(pyrimidin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.7569246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7667334
• LogD (pH = 7.4): 0.6124727
• Log P: 0.76913345
• 摩尔折射率: 62.9851 cm^3
• 极化性: 23.163511 Å^3
• 极化表面积: 75.11 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: 0.95
• LOG S: -1.24
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3