5-(5-fluoro-2-hydroxybenzoyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 233937
• 分子式: C14H9FN2O3
• 平均质量: 272.2312632
• 单一同位素质量: 272.05972038
• SMILES: c1(cc(c(=O)n(c1)C)C#N)C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: N#Cc1cc(cn(c1=O)C)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C14H9FN2O3/c1-17-7-9(4-8(6-16)14(17)20)13(19)11-5-10(15)2-3-12(11)18/h2-5,7,18H,1H3
• InChIKey: SGTSCHIAZHARNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-fluoro-2-hydroxybenzoyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(5-fluoro-2-hydroxybenzoyl)-1-methyl-2-oxopyridine-3-carbonitrile
• 别名: 5-(5-fluoro-2-hydroxybenzoyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

登记号

• MDL号: MFCD06335046
• PubChem SID: 164289847
• PubChem CID: 2113961

理论计算性质

• Acid pKa: 7.0072136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7176218
• LogD (pH = 7.4): 1.1980927
• Log P: 1.7308261
• 摩尔折射率: 70.0092 cm^3
• 极化性: 25.324764 Å^3
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.35

产品相关信息

• 纯度: 95%