2-{2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 721244
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(c2oc(cc2)C)n(ccn1)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cc1ccc(o1)c1nccn1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N4O/c1-12-6-7-15(22-12)17-18-9-11-21(17)10-8-16-19-13-4-2-3-5-14(13)20-16/h2-7,9,11H,8,10H2,1H3,(H,19,20)
• InChIKey: PSODWMYDEAXOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[2-(5-methylfuran-2-yl)imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• 别名: 2-{2-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.438391
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9776924
• LogD (pH = 7.4): 2.663925
• Log P: 2.6839406
• 摩尔折射率: 94.1012 cm^3
• 极化性: 33.50029 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.33
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 4