ethyl 4-oxo-5-phenoxy-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 456352
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c1(c(=O)c(cn(c1)Cc1ccncc1)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2ccncc2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C20H18N2O4/c1-2-25-20(24)17-13-22(12-15-8-10-21-11-9-15)14-18(19(17)23)26-16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3
• InChIKey: KGGCJEKEGXWSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-5-phenoxy-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-5-phenoxy-1-(pyridin-4-ylmethyl)pyridine-3-carboxylate
• 别名: ethyl 4-oxo-5-phenoxy-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0217144
• LogD (pH = 7.4): 3.0436187
• Log P: 3.043907
• 摩尔折射率: 97.1861 cm^3
• 极化性: 37.035027 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.75
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 7