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

• ChemBase编号: 181654
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)cc(c(c2)O)CCC
• InChI: InChI=1S/C19H18O6/c1-3-5-11-8-12-17(9-14(11)20)24-10-13(18(12)21)15-6-7-16(25-15)19(22)23-4-2/h6-10,20H,3-5H2,1-2H3
• InChIKey: INYUCQJYWDBHML-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237564
• PubChem CID: 5394374

理论计算性质

• Acid pKa: 6.68822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.750003
• LogD (pH = 7.4): 3.0030148
• Log P: 3.7770944
• 摩尔折射率: 91.0066 cm^3
• 极化性: 34.506985 Å^3
• 极化表面积: 85.97 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