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

• ChemBase编号: 118581
• 分子式: C14H13FN2O4
• 平均质量: 292.2624232
• 单一同位素质量: 292.08593513
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)F)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)F)c(=O)cc1OC
• InChI: InChI=1S/C14H13FN2O4/c1-3-21-14(19)13-11(20-2)8-12(18)17(16-13)10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3
• InChIKey: JIRWYJTXBVXXHQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07804270
• PubChem SID: 162098087
• PubChem CID: 7588667

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2890713
• LogD (pH = 7.4): 2.2890713
• Log P: 2.2890713
• 摩尔折射率: 73.3593 cm^3
• 极化性: 27.256899 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: 2.194

产品相关信息

• 纯度: 95+%