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

• ChemBase编号: 120289
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)OC)C(C)C
• Canonical SMILES: COC(=O)Cc1nn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C14H16N2O3/c1-9(2)16-14(18)11-7-5-4-6-10(11)12(15-16)8-13(17)19-3/h4-7,9H,8H2,1-3H3
• InChIKey: FTWSOKFPLTVJKV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214642
• PubChem CID: 71308011

理论计算性质

• Acid pKa: 18.635
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8702157
• LogD (pH = 7.4): 1.8702157
• Log P: 1.8702157
• 摩尔折射率: 71.1736 cm^3
• 极化性: 26.823486 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 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