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

• ChemBase编号: 838315
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)c1c(C(=O)N)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)c1ccccc1C(=O)N
• InChI: InChI=1S/C21H18N2O5/c1-2-27-21(26)16-12-23(17-11-7-6-10-15(17)20(22)25)13-18(19(16)24)28-14-8-4-3-5-9-14/h3-13H,2H2,1H3,(H2,22,25)
• InChIKey: OPGKQYRAEOUFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-carbamoylphenyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-carbamoylphenyl)-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[2-(aminocarbonyl)phenyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.485872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1295328
• LogD (pH = 7.4): 3.1295333
• Log P: 3.1295333
• 摩尔折射率: 104.3073 cm^3
• 极化性: 38.943207 Å^3
• 极化表面积: 98.93 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: 1
• Log P: 2.47
• LOG S: -4.07
• 极化表面积: 100.62 Å^2
• 可自由旋转的化学键: 7