3-(2,5-dimethoxybenzoyl)-4-[(dimethylamino)methyl]-1-benzofuran-5-ol

• ChemBase编号: 121532
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c1(c2c(c(ccc2oc1)O)CN(C)C)C(=O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1coc2c1c(CN(C)C)c(cc2)O)OC
• InChI: InChI=1S/C20H21NO5/c1-21(2)10-14-16(22)6-8-18-19(14)15(11-26-18)20(23)13-9-12(24-3)5-7-17(13)25-4/h5-9,11,22H,10H2,1-4H3
• InChIKey: VRVWZVKLZZGFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxybenzoyl)-4-[(dimethylamino)methyl]-1-benzofuran-5-ol
• IUPAC传统名: 3-(2,5-dimethoxybenzoyl)-4-[(dimethylamino)methyl]-1-benzofuran-5-ol
• 别名: Benorin; (2,5-dimethoxyphenyl)(4-((dimethylamino)methyl)-5-hydroxybenzofuran-3-yl)methanone

登记号

• PubChem SID: 162215885
• PubChem CID: 1047224

理论计算性质

• Acid pKa: 7.283281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19345814
• LogD (pH = 7.4): 1.6549004
• Log P: 1.7943785
• 摩尔折射率: 98.9246 cm^3
• 极化性: 39.0454 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Antioxidant

产品相关信息

• 应用领域: Antioxidant

参考文献

• G. M. Rott, L. I. Shevchenko, O. A. Smoryzanova, E. P. Savina, V. S. Deeva, V. G. Skvortsov and F. A. Trofimov
• Synthesis and metallothioneinogenic activity of some benzofuran derivatives. (Russ.).
• Khim.Farm.Zh. (32, No. 12, 28-30, 1998)