ethyl 4-methoxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase编号: 118579
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: n1(nc(c(cc1=O)OC)C(=O)OCC)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)c1nn(c(=O)cc1OC)c1ccccc1C
• InChI: InChI=1S/C15H16N2O4/c1-4-21-15(19)14-12(20-3)9-13(18)17(16-14)11-8-6-5-7-10(11)2/h5-9H,4H2,1-3H3
• InChIKey: SWDQOGJZYDWDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methoxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC传统名: ethyl 4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
• 别名: ethyl 4-methoxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

登记号

• MDL号: MFCD08016752
• PubChem SID: 162102816
• PubChem CID: 7588664

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: 29.264086 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: 2.337

产品相关信息

• 纯度: 95+%