methyl 2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetate

• ChemBase编号: 123686
• 分子式: C13H14N2O5
• 平均质量: 278.26066
• 单一同位素质量: 278.09027156
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C13H14N2O5/c1-18-9-5-4-8-6-14-15(7-10(16)19-2)13(17)11(8)12(9)20-3/h4-6H,7H2,1-3H3
• InChIKey: IRRFQOVGKSDKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7,8-dimethoxy-1-oxo-1,2-dihydrophthalazin-2-yl)acetate
• IUPAC传统名: methyl 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetate
• 别名: methyl 2-(7,8-dimethoxy-1-oxophthalazin-2(1H)-yl)acetate

登记号

• PubChem SID: 162218039
• PubChem CID: 45490728

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52209985
• LogD (pH = 7.4): 0.52209985
• Log P: 0.52209985
• 摩尔折射率: 70.8543 cm^3
• 极化性: 26.436636 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds