ethyl 4-({7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase编号: 201265
• 分子式: C28H24O8
• 平均质量: 488.48536
• 单一同位素质量: 488.14711773
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccc(cc1)OC)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C28H24O8/c1-4-33-28(31)19-7-11-21(12-8-19)36-27-17(2)35-25-15-22(13-14-23(25)26(27)30)34-16-24(29)18-5-9-20(32-3)10-6-18/h5-15H,4,16H2,1-3H3
• InChIKey: SIHKFDTVVCDTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC传统名: ethyl 4-({7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-4-oxochromen-3-yl}oxy)benzoate

登记号

• PubChem SID: 164257175
• PubChem CID: 1759467

理论计算性质

• Acid pKa: 16.851162
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.705746
• LogD (pH = 7.4): 4.705746
• Log P: 4.705746
• 摩尔折射率: 132.9365 cm^3
• 极化性: 50.521946 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 10
• 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