1-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

• ChemBase编号: 120256
• 分子式: C18H18O5
• 平均质量: 314.33252
• 单一同位素质量: 314.11542368
• SMILES: c1(C(=O)CC(=O)c2c(ccc(c2)OC)OC)c(ccc(c1)C)O
• Canonical SMILES: COc1ccc(cc1C(=O)CC(=O)c1cc(C)ccc1O)OC
• InChI: InChI=1S/C18H18O5/c1-11-4-6-15(19)13(8-11)16(20)10-17(21)14-9-12(22-2)5-7-18(14)23-3/h4-9,19H,10H2,1-3H3
• InChIKey: YYLCGABXQUDTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
• 别名: 1-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

登记号

• PubChem SID: 162214609
• PubChem CID: 50889200

理论计算性质

• Acid pKa: 9.016516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7217424
• LogD (pH = 7.4): 3.7115052
• Log P: 3.7218745
• 摩尔折射率: 86.5705 cm^3
• 极化性: 32.967808 Å^3
• 极化表面积: 72.83 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

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds

详细说明

InterBioScreen - BB_NC-2846

Tautomers