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

• ChemBase编号: 863378
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(nc([nH]c1C)c1ccccc1)c1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C15H16N4O2/c1-10-13(15-17-12(19-21-15)8-9-20-2)18-14(16-10)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,18)
• InChIKey: FYGAWIXQLJJJGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.706496
• LogD (pH = 7.4): 2.755237
• Log P: 2.7572443
• 摩尔折射率: 100.387 cm^3
• 极化性: 30.711575 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.47
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5