ethyl 1-(4-hydroxy-2,3-dimethylphenyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 734702
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)c1c(c(c(cc1)O)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)c1ccc(c(c1C)C)O
• InChI: InChI=1S/C22H21NO5/c1-4-27-22(26)17-12-23(18-10-11-19(24)15(3)14(18)2)13-20(21(17)25)28-16-8-6-5-7-9-16/h5-13,24H,4H2,1-3H3
• InChIKey: XRUCZOLTBWRZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-hydroxy-2,3-dimethylphenyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-hydroxy-2,3-dimethylphenyl)-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-(4-hydroxy-2,3-dimethylphenyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.066736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0021496
• LogD (pH = 7.4): 5.0012407
• Log P: 5.0021706
• 摩尔折射率: 107.2922 cm^3
• 极化性: 40.227226 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.0
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 6