2-{2-[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 476194
• 分子式: C15H14N6O
• 平均质量: 294.31126
• 单一同位素质量: 294.1229091
• SMILES: c1(c2ncn(c2)C)nc(on1)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N6O/c1-21-8-12(16-9-21)15-19-14(22-20-15)7-6-13-17-10-4-2-3-5-11(10)18-13/h2-5,8-9H,6-7H2,1H3,(H,17,18)
• InChIKey: OYUYOPABUDBLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[3-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
• 别名: 2-{2-[3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.466014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5911794
• LogD (pH = 7.4): 2.2627957
• Log P: 2.2836576
• 摩尔折射率: 91.6642 cm^3
• 极化性: 31.738808 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4