3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 2-methylpropanoate

• ChemBase编号: 212008
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)C(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cc2ccc(cc2oc1=O)OC(=O)C(C)C)OC
• InChI: InChI=1S/C21H20O6/c1-12(2)20(22)26-15-6-5-13-9-17(21(23)27-19(13)11-15)16-10-14(24-3)7-8-18(16)25-4/h5-12H,1-4H3
• InChIKey: ZFROAEVQZGIVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 2-methylpropanoate
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl 2-methylpropanoate

登记号

• PubChem SID: 164267918
• PubChem CID: 4839588

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.986888
• LogD (pH = 7.4): 3.986888
• Log P: 3.986888
• 摩尔折射率: 99.2609 cm^3
• 极化性: 38.51473 Å^3
• 极化表面积: 71.06 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