[3-(1H-imidazol-2-yl)-2,4,6-trimethylphenyl]methyl acetate

• ChemBase编号: 634252
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: c1(c(c2ncc[nH]2)c(cc(c1COC(=O)C)C)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)c1ncc[nH]1)C
• InChI: InChI=1S/C15H18N2O2/c1-9-7-10(2)14(15-16-5-6-17-15)11(3)13(9)8-19-12(4)18/h5-7H,8H2,1-4H3,(H,16,17)
• InChIKey: KLUBFXRHCZQESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-2-yl)-2,4,6-trimethylphenyl]methyl acetate
• IUPAC传统名: [3-(1H-imidazol-2-yl)-2,4,6-trimethylphenyl]methyl acetate
• 别名: 3-(1H-imidazol-2-yl)-2,4,6-trimethylbenzyl acetate

理论计算性质

JChem

• Acid pKa: 12.72298
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3910506
• LogD (pH = 7.4): 3.059992
• Log P: 3.093586
• 摩尔折射率: 85.2054 cm^3
• 极化性: 28.980835 Å^3
• 极化表面积: 54.98 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: 2.97
• LOG S: -3.62
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4