5-[1-(2-tert-butyl-1H-imidazol-1-yl)ethyl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 651852
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1c(onc1C(C)C)C(n1c(ncc1)C(C)(C)C)C
• Canonical SMILES: CC(c1noc(n1)C(n1ccnc1C(C)(C)C)C)C
• InChI: InChI=1S/C14H22N4O/c1-9(2)11-16-12(19-17-11)10(3)18-8-7-15-13(18)14(4,5)6/h7-10H,1-6H3
• InChIKey: PRFWSXWDWKUEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-tert-butyl-1H-imidazol-1-yl)ethyl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2-tert-butylimidazol-1-yl)ethyl]-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-[1-(2-tert-butyl-1H-imidazol-1-yl)ethyl]-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9835088
• LogD (pH = 7.4): 3.8637497
• Log P: 3.9711998
• 摩尔折射率: 74.928 cm^3
• 极化性: 28.187569 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.84
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4