2-(5-ethylfuran-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 690825
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(c2oc(cc2)CC)n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: CCc1ccc(o1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C14H16N4O/c1-2-12-3-4-13(19-12)14-16-6-8-18(14)7-5-11-9-15-10-17-11/h3-4,6,8-10H,2,5,7H2,1H3,(H,15,17)
• InChIKey: OQXJBOPSKSJYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethylfuran-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(5-ethylfuran-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]imidazole
• 别名: 2-(5-ethyl-2-furyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.434117
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.86741424
• LogD (pH = 7.4): 1.7381538
• Log P: 1.8100402
• 摩尔折射率: 82.8203 cm^3
• 极化性: 27.823362 Å^3
• 极化表面积: 59.64 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: 1.1
• LOG S: -2.01
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 5