2-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-imidazole

• ChemBase编号: 428818
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: c1(ncc[nH]1)c1cc(c(OCC(=C)C)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC(=C)C)c1ncc[nH]1
• InChI: InChI=1S/C15H18N2O2/c1-4-18-14-9-12(15-16-7-8-17-15)5-6-13(14)19-10-11(2)3/h5-9H,2,4,10H2,1,3H3,(H,16,17)
• InChIKey: CXHORWGVJWWILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-imidazole
• IUPAC传统名: 2-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-imidazole
• 别名: 2-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-imidazole

理论计算性质

JChem

• Acid pKa: 12.681548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.212237
• LogD (pH = 7.4): 2.864703
• Log P: 2.8956225
• 摩尔折射率: 85.2341 cm^3
• 极化性: 29.573475 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.51
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 6