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

• ChemBase编号: 850534
• 分子式: C14H12N6O2
• 平均质量: 296.28408
• 单一同位素质量: 296.10217365
• SMILES: c1(c2n(Cc3nc(on3)CC)ccn2)c2c(non2)ccc1
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C14H12N6O2/c1-2-12-16-11(18-21-12)8-20-7-6-15-14(20)9-4-3-5-10-13(9)19-22-17-10/h3-7H,2,8H2,1H3
• InChIKey: KPWCRXCOHBHJLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1344094
• LogD (pH = 7.4): 2.4915185
• Log P: 2.4993784
• 摩尔折射率: 88.8949 cm^3
• 极化性: 30.148972 Å^3
• 极化表面积: 95.66 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: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.39
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4