ethyl 4-methoxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase编号: 118580
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)C)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)C)c(=O)cc1OC
• InChI: InChI=1S/C15H16N2O4/c1-4-21-15(19)14-12(20-3)9-13(18)17(16-14)11-7-5-10(2)6-8-11/h5-9H,4H2,1-3H3
• InChIKey: MDECOEBPEIQQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methoxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC传统名: ethyl 4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
• 别名: ethyl 4-methoxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

登记号

• MDL号: MFCD07196606
• PubChem SID: 162098074
• PubChem CID: 7386836

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6597908
• LogD (pH = 7.4): 2.6597908
• Log P: 2.6597908
• 摩尔折射率: 78.1841 cm^3
• 极化性: 29.262943 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.339

产品相关信息

• 纯度: 95+%