4-(7-ethoxy-1-benzofuran-2-yl)-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 208742
• 分子式: C20H16O5
• 平均质量: 336.33804
• 单一同位素质量: 336.09977361
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)O)C)oc2c(c1)cccc2OCC
• Canonical SMILES: CCOc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C20H16O5/c1-3-23-16-6-4-5-12-8-18(25-20(12)16)14-10-19(22)24-17-7-11(2)15(21)9-13(14)17/h4-10,21H,3H2,1-2H3
• InChIKey: IJADVOANZWDTPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-ethoxy-1-benzofuran-2-yl)-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-(7-ethoxy-1-benzofuran-2-yl)-6-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164264652
• PubChem CID: 1785167

理论计算性质

• Acid pKa: 9.641275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7046442
• LogD (pH = 7.4): 3.702205
• Log P: 3.7046754
• 摩尔折射率: 102.0538 cm^3
• 极化性: 36.391346 Å^3
• 极化表面积: 68.9 Å^2
• 可自由旋转的化学键: 3
• 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