ethyl 2-{[8-methyl-2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}acetate

• ChemBase编号: 203093
• 分子式: C23H18O7
• 平均质量: 406.38482
• 单一同位素质量: 406.10525292
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCC(=O)OCC)cc2)C
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C23H18O7/c1-3-27-21(25)12-28-18-9-8-15-16(11-20(24)30-22(15)13(18)2)17-10-14-6-4-5-7-19(14)29-23(17)26/h4-11H,3,12H2,1-2H3
• InChIKey: SVTMJWKJRNIWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[8-methyl-2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}acetate
• IUPAC传统名: ethyl 2-{[8-methyl-2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164259003
• PubChem CID: 1765667

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2452366
• LogD (pH = 7.4): 3.2452366
• Log P: 3.2452366
• 摩尔折射率: 107.8388 cm^3
• 极化性: 41.268513 Å^3
• 极化表面积: 88.13 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