4-{1-[4-(hydroxymethyl)phenyl]-1H-imidazol-2-yl}-2,6-dimethylphenol

• ChemBase编号: 579209
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: c1(n(c2ccc(cc2)CO)ccn1)c1cc(c(c(c1)C)O)C
• Canonical SMILES: OCc1ccc(cc1)n1ccnc1c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C18H18N2O2/c1-12-9-15(10-13(2)17(12)22)18-19-7-8-20(18)16-5-3-14(11-21)4-6-16/h3-10,21-22H,11H2,1-2H3
• InChIKey: LPQNETBHBJFNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(hydroxymethyl)phenyl]-1H-imidazol-2-yl}-2,6-dimethylphenol
• IUPAC传统名: 4-{1-[4-(hydroxymethyl)phenyl]imidazol-2-yl}-2,6-dimethylphenol
• 别名: 4-{1-[4-(hydroxymethyl)phenyl]-1H-imidazol-2-yl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.325888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2564666
• LogD (pH = 7.4): 3.704273
• Log P: 3.7171082
• 摩尔折射率: 107.9872 cm^3
• 极化性: 34.29388 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.0
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3