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

• ChemBase编号: 417586
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c(onc1c1ccc(cc1)C)C(n1c(ncc1)C(C)(C)C)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)C(n1ccnc1C(C)(C)C)C
• InChI: InChI=1S/C18H22N4O/c1-12-6-8-14(9-7-12)15-20-16(23-21-15)13(2)22-11-10-19-17(22)18(3,4)5/h6-11,13H,1-5H3
• InChIKey: UWYQNTHHHRJXNT-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-(4-methylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2-tert-butylimidazol-1-yl)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
• 别名: 5-[1-(2-tert-butyl-1H-imidazol-1-yl)ethyl]-3-(4-methylphenyl)-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): 4.141024
• LogD (pH = 7.4): 5.021265
• Log P: 5.128715
• 摩尔折射率: 101.5545 cm^3
• 极化性: 34.77381 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.97
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4