2-(4-methoxy-2,5-dimethylphenyl)-1-(2,2,2-trifluoroethyl)-1H-imidazole

• ChemBase编号: 384082
• 分子式: C14H15F3N2O
• 平均质量: 284.2769096
• 单一同位素质量: 284.11364777
• SMILES: c1(n(CC(F)(F)F)ccn1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nccn1CC(F)(F)F
• InChI: InChI=1S/C14H15F3N2O/c1-9-7-12(20-3)10(2)6-11(9)13-18-4-5-19(13)8-14(15,16)17/h4-7H,8H2,1-3H3
• InChIKey: ZQBAOYZXMHRLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2,5-dimethylphenyl)-1-(2,2,2-trifluoroethyl)-1H-imidazole
• IUPAC传统名: 2-(4-methoxy-2,5-dimethylphenyl)-1-(2,2,2-trifluoroethyl)imidazole
• 别名: 2-(4-methoxy-2,5-dimethylphenyl)-1-(2,2,2-trifluoroethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3262901
• LogD (pH = 7.4): 3.905581
• Log P: 3.9274898
• 摩尔折射率: 81.0068 cm^3
• 极化性: 26.271282 Å^3
• 极化表面积: 27.05 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: 2
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.6
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4