3-(2-methoxyphenoxy)-4-oxo-4H-chromen-7-yl furan-2-carboxylate

• ChemBase编号: 197020
• 分子式: C21H14O7
• 平均质量: 378.33166
• 单一同位素质量: 378.07395279
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C21H14O7/c1-24-15-5-2-3-6-16(15)28-19-12-26-18-11-13(8-9-14(18)20(19)22)27-21(23)17-7-4-10-25-17/h2-12H,1H3
• InChIKey: ZUDOPGHGMIGDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-4-oxo-4H-chromen-7-yl furan-2-carboxylate
• IUPAC传统名: 3-(2-methoxyphenoxy)-4-oxochromen-7-yl furan-2-carboxylate

登记号

• PubChem SID: 164252930
• PubChem CID: 1522981

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7905195
• LogD (pH = 7.4): 3.7905195
• Log P: 3.7905195
• 摩尔折射率: 98.1724 cm^3
• 极化性: 37.473476 Å^3
• 极化表面积: 84.2 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