7-(acetyloxy)-3-(4-nitrophenoxy)-4-oxo-4H-chromen-5-yl acetate

• ChemBase编号: 184821
• 分子式: C19H13NO9
• 平均质量: 399.30782
• 单一同位素质量: 399.059031
• SMILES: c12c(=O)c(coc1cc(cc2OC(=O)C)OC(=O)C)Oc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c(=O)c(co2)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H13NO9/c1-10(21)27-14-7-15-18(16(8-14)28-11(2)22)19(23)17(9-26-15)29-13-5-3-12(4-6-13)20(24)25/h3-9H,1-2H3
• InChIKey: OLZOYMMYCAOYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(acetyloxy)-3-(4-nitrophenoxy)-4-oxo-4H-chromen-5-yl acetate
• IUPAC传统名: 7-(acetyloxy)-3-(4-nitrophenoxy)-4-oxochromen-5-yl acetate

登记号

• PubChem SID: 164240731
• PubChem CID: 1788051

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3810148
• LogD (pH = 7.4): 2.3810148
• Log P: 2.3810148
• 摩尔折射率: 97.1049 cm^3
• 极化性: 36.79245 Å^3
• 极化表面积: 133.95 Å^2
• 可自由旋转的化学键: 7
• 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