ethyl 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase编号: 119763
• 分子式: C16H18O5
• 平均质量: 290.31112
• 单一同位素质量: 290.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C16H18O5/c1-4-20-15(17)8-7-13-10(2)12-6-5-11(19-3)9-14(12)21-16(13)18/h5-6,9H,4,7-8H2,1-3H3
• InChIKey: QOTUQJIVMVIAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC传统名: ethyl 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
• 别名: ethyl 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

登记号

• PubChem SID: 162107901
• PubChem CID: 907653

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.392231
• LogD (pH = 7.4): 2.392231
• Log P: 2.392231
• 摩尔折射率: 77.036 cm^3
• 极化性: 30.05186 Å^3
• 极化表面积: 61.83 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