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

• ChemBase编号: 193686
• 分子式: C24H19ClO6
• 平均质量: 438.85706
• 单一同位素质量: 438.08701601
• SMILES: c1(=O)c2c(occ1c1cc(c(cc1)OC)OC)cc(cc2O)OCc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)c(O)cc(c2)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H19ClO6/c1-28-20-8-5-15(9-21(20)29-2)18-13-31-22-11-17(10-19(26)23(22)24(18)27)30-12-14-3-6-16(25)7-4-14/h3-11,13,26H,12H2,1-2H3
• InChIKey: LHCWCFLQWDNOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-chlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-5-hydroxy-4H-chromen-4-one
• IUPAC传统名: 7-[(4-chlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-5-hydroxychromen-4-one

登记号

• PubChem SID: 164249596
• PubChem CID: 5522469

理论计算性质

• Acid pKa: 8.521996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.539098
• LogD (pH = 7.4): 5.508158
• Log P: 5.539507
• 摩尔折射率: 116.5281 cm^3
• 极化性: 44.902756 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