ethyl 1-(5-cyano-2-hydroxyphenyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 478470
• 分子式: C21H16N2O5
• 平均质量: 376.36214
• 单一同位素质量: 376.10592162
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)c1c(ccc(C#N)c1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)c1cc(C#N)ccc1O
• InChI: InChI=1S/C21H16N2O5/c1-2-27-21(26)16-12-23(17-10-14(11-22)8-9-18(17)24)13-19(20(16)25)28-15-6-4-3-5-7-15/h3-10,12-13,24H,2H2,1H3
• InChIKey: BMSVTUXQNZVYTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6416306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8283212
• LogD (pH = 7.4): 3.6362329
• Log P: 3.831424
• 摩尔折射率: 102.9314 cm^3
• 极化性: 38.54542 Å^3
• 极化表面积: 99.86 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.38
• 极化表面积: 101.55 Å^2
• 可自由旋转的化学键: 6