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

• ChemBase编号: 184561
• 分子式: C19H18O7
• 平均质量: 358.34202
• 单一同位素质量: 358.10525292
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CC)OC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1O)cc(c(c2)OC)CC
• InChI: InChI=1S/C19H18O7/c1-4-10-8-11-15(9-14(10)23-3)26-19(22)16(17(11)20)12-6-7-13(25-12)18(21)24-5-2/h6-9,20H,4-5H2,1-3H3
• InChIKey: PRJMXDUROWQFSX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240471
• PubChem CID: 54692902

理论计算性质

• Acid pKa: 5.002686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2234766
• LogD (pH = 7.4): 0.5763263
• Log P: 2.838752
• 摩尔折射率: 93.0407 cm^3
• 极化性: 35.311813 Å^3
• 极化表面积: 95.2 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: Rare Derivatives of Natural Compounds