2-(2,4-diethoxy-3-methylphenyl)-1H-imidazole

• ChemBase编号: 422862
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: c1(c(c(c(cc1)OCC)C)OCC)c1ncc[nH]1
• Canonical SMILES: CCOc1c(C)c(OCC)ccc1c1ncc[nH]1
• InChI: InChI=1S/C14H18N2O2/c1-4-17-12-7-6-11(14-15-8-9-16-14)13(10(12)3)18-5-2/h6-9H,4-5H2,1-3H3,(H,15,16)
• InChIKey: SUEMOOXIOHQPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-diethoxy-3-methylphenyl)-1H-imidazole
• IUPAC传统名: 2-(2,4-diethoxy-3-methylphenyl)-1H-imidazole
• 别名: 2-(2,4-diethoxy-3-methylphenyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 12.39999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2426114
• LogD (pH = 7.4): 2.7735724
• Log P: 2.7912407
• 摩尔折射率: 81.5792 cm^3
• 极化性: 27.893785 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.71
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 5