methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate

• ChemBase编号: 219995
• 分子式: C21H18O6
• 平均质量: 366.36402
• 单一同位素质量: 366.1103383
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)C(CC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(c1cc(=O)oc2c1ccc(c2)OC)CC(=O)c1ccccc1
• InChI: InChI=1S/C21H18O6/c1-25-14-8-9-15-16(12-20(23)27-19(15)10-14)17(21(24)26-2)11-18(22)13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3
• InChIKey: ZUDLSJMPKRGRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate
• IUPAC传统名: methyl 2-(7-methoxy-2-oxochromen-4-yl)-4-oxo-4-phenylbutanoate

登记号

• PubChem SID: 164275905
• PubChem CID: 17571860

理论计算性质

• Acid pKa: 12.851611
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.616856
• LogD (pH = 7.4): 2.6168547
• Log P: 2.616856
• 摩尔折射率: 97.9873 cm^3
• 极化性: 37.85332 Å^3
• 极化表面积: 78.9 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