4-{7-[(4-bromophenyl)methoxy]-2-oxo-2H-chromen-3-yl}-7,8-dimethoxy-2H-chromen-2-one

• ChemBase编号: 211936
• 分子式: C27H19BrO7
• 平均质量: 535.33956
• 单一同位素质量: 534.03141495
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OCc2ccc(Br)cc2)c2c(c(c(cc2)OC)OC)oc(=O)c1
• Canonical SMILES: COc1ccc2c(c1OC)oc(=O)cc2c1cc2ccc(cc2oc1=O)OCc1ccc(cc1)Br
• InChI: InChI=1S/C27H19BrO7/c1-31-22-10-9-19-20(13-24(29)35-25(19)26(22)32-2)21-11-16-5-8-18(12-23(16)34-27(21)30)33-14-15-3-6-17(28)7-4-15/h3-13H,14H2,1-2H3
• InChIKey: ZHSSEKAVIWEPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(4-bromophenyl)methoxy]-2-oxo-2H-chromen-3-yl}-7,8-dimethoxy-2H-chromen-2-one
• IUPAC传统名: 4-{7-[(4-bromophenyl)methoxy]-2-oxochromen-3-yl}-7,8-dimethoxychromen-2-one

登记号

• PubChem SID: 164267846
• PubChem CID: 4839458

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9290133
• LogD (pH = 7.4): 4.9290133
• Log P: 4.9290133
• 摩尔折射率: 132.3571 cm^3
• 极化性: 50.595882 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 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