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

• ChemBase编号: 788264
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c(ncc1)C)c1c(CNc2oc(nn2)CC)cccc1
• Canonical SMILES: CCc1nnc(o1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C15H17N5O/c1-3-14-18-19-15(21-14)17-10-12-6-4-5-7-13(12)20-9-8-16-11(20)2/h4-9H,3,10H2,1-2H3,(H,17,19)
• InChIKey: HURFMQGNVAGARM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.712922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59440273
• LogD (pH = 7.4): 1.4122188
• Log P: 1.5460166
• 摩尔折射率: 92.72 cm^3
• 极化性: 30.461185 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 1.91
• LOG S: -2.98
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5