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

• ChemBase编号: 728442
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: n1c(noc1CCn1c(ncc1)CC)C(C)(C)C
• Canonical SMILES: CCc1nccn1CCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C13H20N4O/c1-5-10-14-7-9-17(10)8-6-11-15-12(16-18-11)13(2,3)4/h7,9H,5-6,8H2,1-4H3
• InChIKey: RMMOFKUECBVRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-tert-butyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-tert-butyl-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-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): 2.0223997
• LogD (pH = 7.4): 2.8988297
• Log P: 3.100823
• 摩尔折射率: 70.559 cm^3
• 极化性: 26.275728 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.38
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5