methyl 4-{[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]methyl}benzoate

• ChemBase编号: 187860
• 分子式: C24H18O6
• 平均质量: 402.39612
• 单一同位素质量: 402.1103383
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCc1ccc(C(=O)OC)cc1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C24H18O6/c1-28-24(27)17-9-7-15(8-10-17)14-29-18-11-19(25)23-20(26)13-21(30-22(23)12-18)16-5-3-2-4-6-16/h2-13,25H,14H2,1H3
• InChIKey: DWHMSCZNTMLIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]methyl}benzoate
• IUPAC传统名: methyl 4-{[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]methyl}benzoate

登记号

• PubChem SID: 164243770
• PubChem CID: 5429175

理论计算性质

• Acid pKa: 8.554524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.883719
• LogD (pH = 7.4): 4.8549356
• Log P: 4.8840985
• 摩尔折射率: 112.0532 cm^3
• 极化性: 42.401917 Å^3
• 极化表面积: 82.06 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