ethyl 4-[(6-methylpyridazin-3-yl)oxy]benzoate

• ChemBase编号: 80717
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: n1nc(ccc1Oc1ccc(cc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1ccc(nn1)C
• InChI: InChI=1S/C14H14N2O3/c1-3-18-14(17)11-5-7-12(8-6-11)19-13-9-4-10(2)15-16-13/h4-9H,3H2,1-2H3
• InChIKey: UTABMMGPJGJCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(6-methylpyridazin-3-yl)oxy]benzoate
• IUPAC传统名: ethyl 4-[(6-methylpyridazin-3-yl)oxy]benzoate
• 别名: ethyl 4-[(6-methyl-3-pyridazinyl)oxy]benzoate

登记号

• CAS号: 423768-61-0
• MDL号: MFCD03407311
• PubChem SID: 162067837
• PubChem CID: 2776523

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3621085
• LogD (pH = 7.4): 2.362202
• Log P: 2.3622031
• 摩尔折射率: 71.6841 cm^3
• 极化性: 26.910961 Å^3
• 极化表面积: 61.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true