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

• ChemBase编号: 210709
• 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)cc(OCC(=O)OCCC)cc2
• Canonical SMILES: CCCOC(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C23H18O7/c1-2-9-27-22(25)13-28-15-7-8-16-17(12-21(24)29-20(16)11-15)18-10-14-5-3-4-6-19(14)30-23(18)26/h3-8,10-12H,2,9,13H2,1H3
• InChIKey: BGDGLHQKUVNTFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266619
• PubChem CID: 1793804

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2543375
• LogD (pH = 7.4): 3.2543375
• Log P: 3.2543375
• 摩尔折射率: 107.3216 cm^3
• 极化性: 41.341385 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 7
• 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