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

• ChemBase编号: 120991
• 分子式: C12H12N2O3
• 平均质量: 232.23528
• 单一同位素质量: 232.08479225
• SMILES: n1n(c(=O)c2c(c1CC(=O)OC)cccc2)C
• Canonical SMILES: COC(=O)Cc1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C12H12N2O3/c1-14-12(16)9-6-4-3-5-8(9)10(13-14)7-11(15)17-2/h3-6H,7H2,1-2H3
• InChIKey: HBXFGXAAZKEREI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215344
• PubChem CID: 25604288

理论计算性质

• Acid pKa: 18.637259
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0968326
• LogD (pH = 7.4): 1.0968326
• Log P: 1.0968326
• 摩尔折射率: 62.0062 cm^3
• 极化性: 23.157885 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true