ethyl 4-oxo-5-phenoxy-1-(quinolin-8-yl)-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 408151
• 分子式: C23H18N2O4
• 平均质量: 386.40002
• 单一同位素质量: 386.12665707
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)c1c2ncccc2ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)c1cccc2c1nccc2
• InChI: InChI=1S/C23H18N2O4/c1-2-28-23(27)18-14-25(19-12-6-8-16-9-7-13-24-21(16)19)15-20(22(18)26)29-17-10-4-3-5-11-17/h3-15H,2H2,1H3
• InChIKey: JEFIZQKLHQMWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-5-phenoxy-1-(quinolin-8-yl)-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-5-phenoxy-1-(quinolin-8-yl)pyridine-3-carboxylate
• 别名: ethyl 4-oxo-5-phenoxy-1-quinolin-8-yl-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): 4.4200196
• LogD (pH = 7.4): 4.436335
• Log P: 4.4365478
• 摩尔折射率: 109.1502 cm^3
• 极化性: 42.70532 Å^3
• 极化表面积: 68.73 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: 0
• Log P: 3.05
• LOG S: -4.62
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 6