2-ethoxy-4-(1-methyl-4-phenyl-1H-imidazol-5-yl)phenol

• ChemBase编号: 452438
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: n1c(c(n(c1)C)c1cc(c(cc1)O)OCC)c1ccccc1
• Canonical SMILES: CCOc1cc(ccc1O)c1n(C)cnc1c1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-3-22-16-11-14(9-10-15(16)21)18-17(19-12-20(18)2)13-7-5-4-6-8-13/h4-12,21H,3H2,1-2H3
• InChIKey: CBMXBTYAZDADLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-(1-methyl-4-phenyl-1H-imidazol-5-yl)phenol
• IUPAC传统名: 2-ethoxy-4-(3-methyl-5-phenylimidazol-4-yl)phenol
• 别名: 2-ethoxy-4-(1-methyl-4-phenyl-1H-imidazol-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.8088455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.314652
• LogD (pH = 7.4): 3.5678113
• Log P: 3.5743253
• 摩尔折射率: 86.8801 cm^3
• 极化性: 35.846596 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 4