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

• ChemBase编号: 77423
• 分子式: C13H13N3O4
• 平均质量: 275.26002
• 单一同位素质量: 275.09060591
• SMILES: n1c(c2ccccc2c(=O)n1C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C13H13N3O4/c1-16-13(19)9-6-4-3-5-8(9)11(15-16)12(18)14-7-10(17)20-2/h3-6H,7H2,1-2H3,(H,14,18)
• InChIKey: VUPJEYLSBCXIKA-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)formamido]acetate
• IUPAC传统名: methyl 2-[(3-methyl-4-oxophthalazin-1-yl)formamido]acetate
• 别名: Methyl [(3,4-dihydro-3-methyl-4-oxophthalazin-1-yl)carbonylamino]acetate

登记号

• MDL号: MFCD09998347
• PubChem SID: 162042296
• PubChem CID: 18159165

理论计算性质

• Acid pKa: 11.570464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05891479
• LogD (pH = 7.4): 0.058889143
• Log P: 0.058915127
• 摩尔折射率: 70.2605 cm^3
• 极化性: 26.268677 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant