5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazole

• ChemBase编号: 678196
• 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)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C17H16N2O/c1-12-8-9-14(15(10-12)20-2)17-16(18-11-19-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,19)
• InChIKey: ZHGBSFQOHCCFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 4-(2-methoxy-4-methylphenyl)-5-phenyl-3H-imidazole
• 别名: 5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 12.4728985
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5813193
• LogD (pH = 7.4): 3.8067665
• Log P: 3.8108282
• 摩尔折射率: 80.2951 cm^3
• 极化性: 33.477352 Å^3
• 极化表面积: 37.91 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: 2
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.31
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 3