5-(4-methyl-1H-imidazol-2-yl)-3-(2-phenylethyl)-1,2,4-oxadiazole

• ChemBase编号: 625334
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: c1(nc(no1)CCc1ccccc1)c1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H14N4O/c1-10-9-15-13(16-10)14-17-12(18-19-14)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,16)
• InChIKey: DLOQYXNMPYGWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1H-imidazol-2-yl)-3-(2-phenylethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-methyl-1H-imidazol-2-yl)-3-(2-phenylethyl)-1,2,4-oxadiazole
• 别名: 5-(4-methyl-1H-imidazol-2-yl)-3-(2-phenylethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 10.811644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0148168
• LogD (pH = 7.4): 3.0222666
• Log P: 3.0225258
• 摩尔折射率: 93.2347 cm^3
• 极化性: 26.760395 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.28
• LOG S: -2.99
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4