1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethan-1-one

• ChemBase编号: 119849
• 分子式: C12H12O5
• 平均质量: 236.22068
• 单一同位素质量: 236.06847348
• SMILES: c1(c(c(c2c(c1OC)cco2)OC)O)C(=O)C
• Canonical SMILES: COc1c(O)c(C(=O)C)c(c2c1occ2)OC
• InChI: InChI=1S/C12H12O5/c1-6(13)8-9(14)12(16-3)11-7(4-5-17-11)10(8)15-2/h4-5,14H,1-3H3
• InChIKey: GEUAWNMVARSYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)ethanone
• 别名: 1-(6-hydroxy-4,7-dimethoxybenzofuran-5-yl)ethanone

登记号

• PubChem SID: 162108187
• PubChem CID: 68086

理论计算性质

• Acid pKa: 9.585524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7210736
• LogD (pH = 7.4): 1.7183135
• Log P: 1.7211089
• 摩尔折射率: 60.2092 cm^3
• 极化性: 24.111988 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