methyl 4-({[3-(2,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase编号: 212749
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCc1ccc(C(=O)OC)cc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc2ccc(cc2oc1=O)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H22O7/c1-29-19-10-11-21(24(13-19)30-2)22-12-18-8-9-20(14-23(18)33-26(22)28)32-15-16-4-6-17(7-5-16)25(27)31-3/h4-14H,15H2,1-3H3
• InChIKey: WTCZGXGTROLQCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268659
• PubChem CID: 4965779

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7063837
• LogD (pH = 7.4): 4.7063837
• Log P: 4.7063837
• 摩尔折射率: 122.0282 cm^3
• 极化性: 46.926285 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8
• 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