ethyl 1-(2-methoxypyridin-3-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 676668
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)c1c(nccc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)c1cccnc1OC
• InChI: InChI=1S/C20H18N2O5/c1-3-26-20(24)15-12-22(16-10-7-11-21-19(16)25-2)13-17(18(15)23)27-14-8-5-4-6-9-14/h4-13H,3H2,1-2H3
• InChIKey: XGFDTCYXCGYHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxypyridin-3-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxypyridin-3-yl)-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 2'-methoxy-4-oxo-5-phenoxy-4H-1,3'-bipyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4968445
• LogD (pH = 7.4): 3.4979923
• Log P: 3.4980068
• 摩尔折射率: 99.8487 cm^3
• 极化性: 37.73571 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.34
• 极化表面积: 79.65 Å^2
• 可自由旋转的化学键: 7