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

• ChemBase编号: 549757
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: c1(nc(on1)Cn1c(nc(c1)C)CC)c1sccc1
• Canonical SMILES: CCc1nc(cn1Cc1onc(n1)c1cccs1)C
• InChI: InChI=1S/C13H14N4OS/c1-3-11-14-9(2)7-17(11)8-12-15-13(16-18-12)10-5-4-6-19-10/h4-7H,3,8H2,1-2H3
• InChIKey: FMJUETBZDONBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-ethyl-4-methyl-1H-imidazol-1-yl)methyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2-ethyl-4-methylimidazol-1-yl)methyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole
• 别名: 5-[(2-ethyl-4-methyl-1H-imidazol-1-yl)methyl]-3-(2-thienyl)-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): 1.5062655
• LogD (pH = 7.4): 2.6691983
• Log P: 2.818195
• 摩尔折射率: 84.4253 cm^3
• 极化性: 27.956001 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: 2.67
• LOG S: -3.48
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4