ethyl 1-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 608941
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(cn(c2c([nH]c(=O)cc2C)C)cc(c1=O)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)c1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C21H20N2O5/c1-4-27-21(26)16-11-23(19-13(2)10-18(24)22-14(19)3)12-17(20(16)25)28-15-8-6-5-7-9-15/h5-12H,4H2,1-3H3,(H,22,24)
• InChIKey: FTHKZHWDWZZZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 2',4'-dimethyl-4,6'-dioxo-5-phenoxy-1',6'-dihydro-4H-1,3'-bipyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.531776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5886662
• LogD (pH = 7.4): 2.588638
• Log P: 2.5886664
• 摩尔折射率: 106.5078 cm^3
• 极化性: 39.406567 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 1.56
• LOG S: -3.31
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6