1-(2-methoxy-2-methylpropyl)-2-(2-methylphenyl)-1H-imidazole

• ChemBase编号: 477781
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: c1(n(CC(OC)(C)C)ccn1)c1c(C)cccc1
• Canonical SMILES: COC(Cn1ccnc1c1ccccc1C)(C)C
• InChI: InChI=1S/C15H20N2O/c1-12-7-5-6-8-13(12)14-16-9-10-17(14)11-15(2,3)18-4/h5-10H,11H2,1-4H3
• InChIKey: WBHBZHCARDWQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-2-methylpropyl)-2-(2-methylphenyl)-1H-imidazole
• IUPAC传统名: 1-(2-methoxy-2-methylpropyl)-2-(2-methylphenyl)imidazole
• 别名: 1-(2-methoxy-2-methylpropyl)-2-(2-methylphenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6754427
• LogD (pH = 7.4): 3.2457776
• Log P: 3.2668197
• 摩尔折射率: 84.1528 cm^3
• 极化性: 29.013586 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: 2.67
• LOG S: -3.26
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4