ethyl 1-(2-methylprop-2-en-1-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 681534
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c1(c(=O)c(cn(c1)CC(=C)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CC(=C)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C18H19NO4/c1-4-22-18(21)15-11-19(10-13(2)3)12-16(17(15)20)23-14-8-6-5-7-9-14/h5-9,11-12H,2,4,10H2,1,3H3
• InChIKey: JPEZADHLNOODDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylprop-2-en-1-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methylprop-2-en-1-yl)-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-(2-methylprop-2-en-1-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5117173
• LogD (pH = 7.4): 3.5117173
• Log P: 3.5117173
• 摩尔折射率: 88.1751 cm^3
• 极化性: 33.622887 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.66
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 7