3-(2,5-dimethoxyphenyl)-4-methyl-6-(2-oxo-2-phenylethoxy)-2H-chromen-2-one

• ChemBase编号: 210987
• 分子式: C26H22O6
• 平均质量: 430.44928
• 单一同位素质量: 430.14163842
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OCC(=O)c1ccccc1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1c(=O)oc2c(c1C)cc(cc2)OCC(=O)c1ccccc1)OC
• InChI: InChI=1S/C26H22O6/c1-16-20-14-19(31-15-22(27)17-7-5-4-6-8-17)10-12-24(20)32-26(28)25(16)21-13-18(29-2)9-11-23(21)30-3/h4-14H,15H2,1-3H3
• InChIKey: JPVZCOIAHPTHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-4-methyl-6-(2-oxo-2-phenylethoxy)-2H-chromen-2-one
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-4-methyl-6-(2-oxo-2-phenylethoxy)chromen-2-one

登记号

• PubChem SID: 164266897
• PubChem CID: 4837280

理论计算性质

• Acid pKa: 16.70101
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.510051
• LogD (pH = 7.4): 4.510051
• Log P: 4.510051
• 摩尔折射率: 119.574 cm^3
• 极化性: 46.235744 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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