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

• ChemBase编号: 722528
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(c2nc3c([nH]2)cccc3)n(cnc1c1ccccc1)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)Cn1cnc(c1c1nc2c([nH]1)cccc2)c1ccccc1
• InChI: InChI=1S/C21H18N6O/c1-2-18-25-17(26-28-18)12-27-13-22-19(14-8-4-3-5-9-14)20(27)21-23-15-10-6-7-11-16(15)24-21/h3-11,13H,2,12H2,1H3,(H,23,24)
• InChIKey: CRXRFGUQDDELQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.88781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.107937
• LogD (pH = 7.4): 4.192832
• Log P: 4.1941524
• 摩尔折射率: 116.3703 cm^3
• 极化性: 42.78173 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.69
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5