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

• ChemBase编号: 197263
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H20O7/c1-14-17-9-8-16(10-19(17)29-22(25)18(14)11-20(23)26-2)27-13-21(24)28-12-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3
• InChIKey: GHGZUNKIKQBNCJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253173
• PubChem CID: 1750762

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.939205
• LogD (pH = 7.4): 2.939205
• Log P: 2.939205
• 摩尔折射率: 103.1527 cm^3
• 极化性: 40.42119 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 9
• 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