3-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)benzoic acid

• ChemBase编号: 310689
• 分子式: C16H12N2O3
• 平均质量: 280.27808
• 单一同位素质量: 280.08479225
• SMILES: n1(nc(c2c(c1=O)cccc2)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H12N2O3/c1-10-13-7-2-3-8-14(13)15(19)18(17-10)12-6-4-5-11(9-12)16(20)21/h2-9H,1H3,(H,20,21)
• InChIKey: WEOHRRADPCYDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)benzoic acid
• IUPAC传统名: 3-(4-methyl-1-oxophthalazin-2-yl)benzoic acid
• 别名: 3-(4-methyl-1-oxophthalazin-2(1H)-yl)benzoic acid

登记号

• CAS号: 296790-56-2
• MDL号: MFCD00577826

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7376621
• LogD (pH = 7.4): -0.85559696
• Log P: 2.3742516
• 摩尔折射率: 77.9268 cm^3
• 极化性: 28.928276 Å^3
• 极化表面积: 69.97 Å^2