2,6-dimethyl-4-(4-phenyl-1H-imidazol-5-yl)phenol

• ChemBase编号: 827165
• 分子式: C17H16N2O
• 平均质量: 264.32174
• 单一同位素质量: 264.12626314
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1cc(c(c(c1)C)O)C
• Canonical SMILES: Oc1c(C)cc(cc1C)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C17H16N2O/c1-11-8-14(9-12(2)17(11)20)16-15(18-10-19-16)13-6-4-3-5-7-13/h3-10,20H,1-2H3,(H,18,19)
• InChIKey: ALTZAPCTXONPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-(4-phenyl-1H-imidazol-5-yl)phenol
• IUPAC传统名: 2,6-dimethyl-4-(5-phenyl-3H-imidazol-4-yl)phenol
• 别名: 2,6-dimethyl-4-(4-phenyl-1H-imidazol-5-yl)phenol

理论计算性质

Provided by Chembridge

• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 2
• Log P: 4.92
• LOG S: -4.75

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.560945
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8446362
• LogD (pH = 7.4): 4.1710086
• Log P: 4.178355
• 摩尔折射率: 80.854 cm^3
• 极化性: 33.31241 Å^3
• 极化表面积: 48.91 Å^2