7-[(4-bromo-2-fluorophenyl)methoxy]-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 204864
• 分子式: C26H16BrFO5
• 平均质量: 507.3046432
• 单一同位素质量: 506.01651383
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1c(cc(cc1)Br)F)cc2)C
• Canonical SMILES: Brc1ccc(c(c1)F)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H16BrFO5/c1-14-22(31-13-16-6-7-17(27)11-21(16)28)9-8-18-19(12-24(29)33-25(14)18)20-10-15-4-2-3-5-23(15)32-26(20)30/h2-12H,13H2,1H3
• InChIKey: AMCPEEUGDJIODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-bromo-2-fluorophenyl)methoxy]-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC传统名: 7-[(4-bromo-2-fluorophenyl)methoxy]-8-methyl-4-(2-oxochromen-3-yl)chromen-2-one

登记号

• PubChem SID: 164260774
• PubChem CID: 1770619

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.900479
• LogD (pH = 7.4): 5.900479
• Log P: 5.900479
• 摩尔折射率: 124.6883 cm^3
• 极化性: 46.999855 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds