ethyl 1-(6-hydroxynaphthalen-1-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 840318
• 分子式: C24H19NO5
• 平均质量: 401.41136
• 单一同位素质量: 401.12632271
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)c1c2c(cc(cc2)O)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)c1cccc2c1ccc(c2)O
• InChI: InChI=1S/C24H19NO5/c1-2-29-24(28)20-14-25(15-22(23(20)27)30-18-8-4-3-5-9-18)21-10-6-7-16-13-17(26)11-12-19(16)21/h3-15,26H,2H2,1H3
• InChIKey: IHSIUBWBRXWMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(6-hydroxynaphthalen-1-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(6-hydroxynaphthalen-1-yl)-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-(6-hydroxy-1-naphthyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.374914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.964746
• LogD (pH = 7.4): 4.960255
• Log P: 4.9648046
• 摩尔折射率: 113.66 cm^3
• 极化性: 44.193027 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 3.79
• LOG S: -4.79
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 6