ethyl 1-[2-(3-methylpyridin-2-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 745708
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCc2ncccc2C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-3-27-22(26)18-14-24(13-11-19-16(2)8-7-12-23-19)15-20(21(18)25)28-17-9-5-4-6-10-17/h4-10,12,14-15H,3,11,13H2,1-2H3
• InChIKey: CWCKKZOONOYXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(3-methylpyridin-2-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(3-methylpyridin-2-yl)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[2-(3-methylpyridin-2-yl)ethyl]-4-oxo-5-phenoxy-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): 3.7864056
• LogD (pH = 7.4): 3.8745544
• Log P: 3.8758128
• 摩尔折射率: 106.4045 cm^3
• 极化性: 40.56546 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.73
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 8