1-[2-(2-hydroxyethyl)phenyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 778963
• 分子式: C20H17NO5
• 平均质量: 351.35268
• 单一同位素质量: 351.11067265
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)c1c(CCO)cccc1)C(=O)O
• Canonical SMILES: OCCc1ccccc1n1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C20H17NO5/c22-11-10-14-6-4-5-9-17(14)21-12-16(20(24)25)19(23)18(13-21)26-15-7-2-1-3-8-15/h1-9,12-13,22H,10-11H2,(H,24,25)
• InChIKey: HBHSSORCBOBKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethyl)phenyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2-hydroxyethyl)phenyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[2-(2-hydroxyethyl)phenyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9709525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5265641
• LogD (pH = 7.4): -0.11144565
• Log P: 3.0641692
• 摩尔折射率: 97.2821 cm^3
• 极化性: 36.390232 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.92
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6