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

• ChemBase编号: 269969
• 分子式: C17H15FN2O3
• 平均质量: 314.3110032
• 单一同位素质量: 314.10667057
• SMILES: c1(cc(c(=O)n(c1)CCCC)C#N)C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: CCCCn1cc(cc(c1=O)C#N)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C17H15FN2O3/c1-2-3-6-20-10-12(7-11(9-19)17(20)23)16(22)14-8-13(18)4-5-15(14)21/h4-5,7-8,10,21H,2-3,6H2,1H3
• InChIKey: VWEGHMBCOBQAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 1-butyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
• 别名: 1-butyl-5-[(5-fluoro-2-hydroxyphenyl)carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

登记号

• MDL号: MFCD10649405
• PubChem SID: 164325879
• PubChem CID: 25671995

理论计算性质

• Acid pKa: 7.0071707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0415196
• LogD (pH = 7.4): 2.5219617
• Log P: 3.0547252
• 摩尔折射率: 83.8828 cm^3
• 极化性: 30.803492 Å^3
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.914

产品相关信息

• 纯度: 95%