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

• ChemBase编号: 427758
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: n1(c(ncc1)C(CC)C)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1C(CC)C
• InChI: InChI=1S/C12H18N4O/c1-4-9(3)12-13-6-7-16(12)8-10-14-11(5-2)17-15-10/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: GQWQAMCYPGETKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(butan-2-yl)-1H-imidazol-1-yl]methyl}-5-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-{[2-(sec-butyl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-[(2-sec-butyl-1H-imidazol-1-yl)methyl]-5-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): 1.7125044
• LogD (pH = 7.4): 2.6024067
• Log P: 2.7403677
• 摩尔折射率: 65.9596 cm^3
• 极化性: 24.516615 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: 1.5
• LOG S: -2.19
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5