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

• ChemBase编号: 770191
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(nc(on1)CCn1c(ncc1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CCn1ccnc1C
• InChI: InChI=1S/C15H16N4O/c1-11-5-3-4-6-13(11)15-17-14(20-18-15)7-9-19-10-8-16-12(19)2/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: XDNBCOUJONMHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(2-methylimidazol-1-yl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
• 别名: 5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-methylphenyl)-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): 1.917981
• LogD (pH = 7.4): 2.7691066
• Log P: 3.0194538
• 摩尔折射率: 88.0576 cm^3
• 极化性: 29.171865 Å^3
• 极化表面积: 56.74 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: 0
• Log P: 1.77
• LOG S: -2.67
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4