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

• ChemBase编号: 180936
• 分子式: C19H13BrO7
• 平均质量: 433.20632
• 单一同位素质量: 431.98446476
• SMILES: c12c(=O)c(coc1cc(cc2OC(=O)C)OC(=O)C)Oc1ccc(Br)cc1
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c(=O)c(co2)Oc1ccc(cc1)Br
• InChI: InChI=1S/C19H13BrO7/c1-10(21)25-14-7-15-18(16(8-14)26-11(2)22)19(23)17(9-24-15)27-13-5-3-12(20)4-6-13/h3-9H,1-2H3
• InChIKey: GLQCMLBZMWQSCP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236846
• PubChem CID: 1212521

理论计算性质

• Log P: 3.2097833
• 摩尔折射率: 97.403 cm^3
• 极化性: 37.699593 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2097833
• LogD (pH = 7.4): 3.2097833

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds