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

• ChemBase编号: 205462
• 分子式: C22H16O7
• 平均质量: 392.35824
• 单一同位素质量: 392.08960285
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCC(=O)OC)cc2)C
• Canonical SMILES: COC(=O)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H16O7/c1-12-17(27-11-20(24)26-2)8-7-14-15(10-19(23)29-21(12)14)16-9-13-5-3-4-6-18(13)28-22(16)25/h3-10H,11H2,1-2H3
• InChIKey: RNALBXMVODAPKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261372
• PubChem CID: 1773374

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8884287
• LogD (pH = 7.4): 2.8884287
• Log P: 2.8884287
• 摩尔折射率: 103.0902 cm^3
• 极化性: 39.43431 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 5
• 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