methyl 3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylate

• ChemBase编号: 250901
• 分子式: C11H10N2O3
• 平均质量: 218.2087
• 单一同位素质量: 218.06914219
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C11H10N2O3/c1-13-10(14)8-6-4-3-5-7(8)9(12-13)11(15)16-2/h3-6H,1-2H3
• InChIKey: JFNYSDRMWGVSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylate
• IUPAC传统名: methyl 3-methyl-4-oxophthalazine-1-carboxylate
• 别名: methyl 3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxylate

登记号

• PubChem SID: 164306811
• PubChem CID: 2119877

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3975317
• LogD (pH = 7.4): 1.3975317
• Log P: 1.3975317
• 摩尔折射率: 57.457 cm^3
• 极化性: 21.321878 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.58

产品相关信息

• 纯度: null%