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

• ChemBase编号: 232872
• 分子式: C16H13FN2O3
• 平均质量: 300.2844232
• 单一同位素质量: 300.09102051
• SMILES: c1(cn(c(=O)c(c1)C#N)C(C)C)C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: N#Cc1cc(cn(c1=O)C(C)C)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C16H13FN2O3/c1-9(2)19-8-11(5-10(7-18)16(19)22)15(21)13-6-12(17)3-4-14(13)20/h3-6,8-9,20H,1-2H3
• InChIKey: SLZMHDGSKXQLLU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05263187
• PubChem SID: 164288782
• PubChem CID: 2113359

理论计算性质

• Acid pKa: 7.007131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4910023
• LogD (pH = 7.4): 1.9714183
• Log P: 2.504209
• 摩尔折射率: 79.1766 cm^3
• 极化性: 28.975115 Å^3
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.188

产品相关信息

• 纯度: 95%