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

• ChemBase编号: 120821
• 分子式: C11H10N2O3
• 平均质量: 218.2087
• 单一同位素质量: 218.06914219
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C11H10N2O3/c1-16-10(14)6-9-7-4-2-3-5-8(7)11(15)13-12-9/h2-5H,6H2,1H3,(H,13,15)
• InChIKey: IXLXNBZGLAHSDI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215174
• PubChem CID: 778234

理论计算性质

• Acid pKa: 11.049596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87315553
• LogD (pH = 7.4): 0.8730704
• Log P: 0.8731566
• 摩尔折射率: 57.1095 cm^3
• 极化性: 21.328268 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true