ethyl 5-(6-ethyl-7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase编号: 182703
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)oc2c(c1=O)cc(c(c2)O)CC
• InChI: InChI=1S/C19H18O6/c1-4-11-8-12-16(9-13(11)20)24-10(3)17(18(12)21)14-6-7-15(25-14)19(22)23-5-2/h6-9,20H,4-5H2,1-3H3
• InChIKey: SUIRYMVHONJRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(6-ethyl-7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-(6-ethyl-7-hydroxy-2-methyl-4-oxochromen-3-yl)furan-2-carboxylate

登记号

• PubChem SID: 164238613
• PubChem CID: 6288475

理论计算性质

• Acid pKa: 6.6926594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.507774
• LogD (pH = 7.4): 2.7640753
• Log P: 3.5345986
• 摩尔折射率: 92.2247 cm^3
• 极化性: 34.506756 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds