4-(2-fluoro-6-methoxyphenyl)-2-methyl-1H-imidazole

• ChemBase编号: 762368
• 分子式: C11H11FN2O
• 平均质量: 206.2162432
• 单一同位素质量: 206.0855412
• SMILES: c1(nc([nH]c1)C)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1c[nH]c(n1)C)F
• InChI: InChI=1S/C11H11FN2O/c1-7-13-6-9(14-7)11-8(12)4-3-5-10(11)15-2/h3-6H,1-2H3,(H,13,14)
• InChIKey: COQLACWJTKDIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-6-methoxyphenyl)-2-methyl-1H-imidazole
• IUPAC传统名: 4-(2-fluoro-6-methoxyphenyl)-2-methyl-1H-imidazole
• 别名: 4-(2-fluoro-6-methoxyphenyl)-2-methyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.139101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2084497
• LogD (pH = 7.4): 1.9641231
• Log P: 1.9959469
• 摩尔折射率: 54.8973 cm^3
• 极化性: 22.029226 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.43
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2