5-benzyl-3-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 854009
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c1(n(Cc2nc(on2)Cc2ccccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H16N4OS/c1-13-7-10-24-17(13)18-19-8-9-22(18)12-15-20-16(23-21-15)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
• InChIKey: UGMNZCHXERRPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-benzyl-3-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-benzyl-3-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}-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): 4.01793
• LogD (pH = 7.4): 4.2697825
• Log P: 4.2744217
• 摩尔折射率: 104.8442 cm^3
• 极化性: 35.647537 Å^3
• 极化表面积: 56.74 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: 0
• Log P: 3.03
• LOG S: -4.24
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5