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

• ChemBase编号: 191410
• 分子式: C26H22O6
• 平均质量: 430.44928
• 单一同位素质量: 430.14163842
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCc1ccc(C(=O)OC)cc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1c(OCc1ccc(cc1)C(=O)OC)cc(c2)C
• InChI: InChI=1S/C26H22O6/c1-16-12-22(31-15-17-4-6-19(7-5-17)26(28)30-3)25-21(14-24(27)32-23(25)13-16)18-8-10-20(29-2)11-9-18/h4-14H,15H2,1-3H3
• InChIKey: QAVXIUYNBNGYLX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247320
• PubChem CID: 1769808

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.142587
• LogD (pH = 7.4): 5.142587
• Log P: 5.142587
• 摩尔折射率: 129.7068 cm^3
• 极化性: 46.090694 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds