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

• ChemBase编号: 822482
• 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)CCn1cncc1
• Canonical SMILES: CCc1ccc(o1)c1nccn1CCn1cncc1
• InChI: InChI=1S/C14H16N4O/c1-2-12-3-4-13(19-12)14-16-6-8-18(14)10-9-17-7-5-15-11-17/h3-8,11H,2,9-10H2,1H3
• InChIKey: IWQNGLIHLOABCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.165235
• LogD (pH = 7.4): 1.7240205
• Log P: 1.7924794
• 摩尔折射率: 83.0162 cm^3
• 极化性: 27.819489 Å^3
• 极化表面积: 48.78 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: 0
• Log P: 1.17
• LOG S: -2.07
• 极化表面积: 48.78 Å^2
• 可自由旋转的化学键: 5