7-[(4-bromophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-5-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase编号: 193770
• 分子式: C25H21BrO6
• 平均质量: 497.33464
• 单一同位素质量: 496.05215039
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2O)OCc1ccc(Br)cc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)c(O)cc(c2)OCc1ccc(cc1)Br
• InChI: InChI=1S/C25H21BrO6/c1-14-23(16-6-9-20(29-2)21(10-16)30-3)25(28)24-19(27)11-18(12-22(24)32-14)31-13-15-4-7-17(26)8-5-15/h4-12,27H,13H2,1-3H3
• InChIKey: VHWTVJPQKHECFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-bromophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-5-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC传统名: 7-[(4-bromophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-5-hydroxy-2-methylchromen-4-one

登记号

• PubChem SID: 164249680
• PubChem CID: 5530139

理论计算性质

• Acid pKa: 8.513217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.90587
• LogD (pH = 7.4): 5.874323
• Log P: 5.9062877
• 摩尔折射率: 125.1652 cm^3
• 极化性: 47.620434 Å^3
• 极化表面积: 74.22 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