2-[2,4-bis(prop-2-en-1-yloxy)phenyl]-1H-imidazole

• ChemBase编号: 458956
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(c2ncc[nH]2)c(cc(cc1)OCC=C)OCC=C
• Canonical SMILES: C=CCOc1ccc(c(c1)OCC=C)c1ncc[nH]1
• InChI: InChI=1S/C15H16N2O2/c1-3-9-18-12-5-6-13(15-16-7-8-17-15)14(11-12)19-10-4-2/h3-8,11H,1-2,9-10H2,(H,16,17)
• InChIKey: VUNVHWAPDYCUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-bis(prop-2-en-1-yloxy)phenyl]-1H-imidazole
• IUPAC传统名: 2-[2,4-bis(prop-2-en-1-yloxy)phenyl]-1H-imidazole
• 别名: 2-[2,4-bis(allyloxy)phenyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 12.394991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4792886
• LogD (pH = 7.4): 3.0091224
• Log P: 3.0267031
• 摩尔折射率: 85.3662 cm^3
• 极化性: 29.337881 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.86
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 7