3-[(5-bromo-2-methoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one

• ChemBase编号: 193398
• 分子式: C26H17BrO7
• 平均质量: 521.31298
• 单一同位素质量: 520.01576488
• SMILES: c1(C(c2c(c3c(oc2=O)cccc3)O)c2c(ccc(c2)Br)OC)c(c2c(oc1=O)cccc2)O
• Canonical SMILES: COc1ccc(cc1C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2)Br
• InChI: InChI=1S/C26H17BrO7/c1-32-17-11-10-13(27)12-16(17)20(21-23(28)14-6-2-4-8-18(14)33-25(21)30)22-24(29)15-7-3-5-9-19(15)34-26(22)31/h2-12,20,28-29H,1H3
• InChIKey: HRNGVIXZEVNYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-bromo-2-methoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one
• IUPAC传统名: 3-[(5-bromo-2-methoxyphenyl)(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

登记号

• PubChem SID: 164249308
• PubChem CID: 54696504

理论计算性质

• Acid pKa: 5.368912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5454524
• LogD (pH = 7.4): 0.6901609
• Log P: 3.9743364
• 摩尔折射率: 127.9224 cm^3
• 极化性: 48.650295 Å^3
• 极化表面积: 102.29 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