3-(3,4-dimethoxyphenyl)-2-methyl-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one

• ChemBase编号: 194858
• 分子式: C26H22O6
• 平均质量: 430.44928
• 单一同位素质量: 430.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C26H22O6/c1-16-25(18-9-12-22(29-2)24(13-18)30-3)26(28)20-11-10-19(14-23(20)32-16)31-15-21(27)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3
• InChIKey: HRIHVLMRGDVVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-2-methyl-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-2-methyl-7-(2-oxo-2-phenylethoxy)chromen-4-one

登记号

• PubChem SID: 164250768
• PubChem CID: 1050277

理论计算性质

• Acid pKa: 16.673151
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2988496
• LogD (pH = 7.4): 4.2988496
• Log P: 4.2988496
• 摩尔折射率: 120.8506 cm^3
• 极化性: 46.14849 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds