3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol

• ChemBase编号: 170007
• 分子式: C20H22O5
• 平均质量: 342.38568
• 单一同位素质量: 342.1467238
• SMILES: c1c(cc2c(c1OC)oc(c2)c1cc(c(cc1)OC)OC)CCCO
• Canonical SMILES: OCCCc1cc2cc(oc2c(c1)OC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H22O5/c1-22-16-7-6-14(11-18(16)23-2)17-12-15-9-13(5-4-8-21)10-19(24-3)20(15)25-17/h6-7,9-12,21H,4-5,8H2,1-3H3
• InChIKey: PFOARMALXZGCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
• 别名: 2-(3,4-Dimethoxyphenyl)-7-methoxy-5-benzofuranpropanol; Homoegonol

登记号

• CAS号: 17375-66-5
• PubChem SID: 164225917
• PubChem CID: 176929

理论计算性质

• Acid pKa: 15.963384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.192462
• LogD (pH = 7.4): 3.192462
• Log P: 3.192462
• 摩尔折射率: 95.4743 cm^3
• 极化性: 39.292168 Å^3
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H592500

An analog of Egonol. A new benzofuran from the seeds of Styrax officinalis with antibacterial and antifungal activity.

参考文献

• Scammells, P., et al.: Bioorg. Med. Chem., 8, 1517 (1998)
• Shen, Q., et al.: Eur. J. Med. Chem., 40, 1307 (1998)