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

• ChemBase编号: 343948
• 分子式: C17H14N4OS
• 平均质量: 322.38426
• 单一同位素质量: 322.08883209
• SMILES: c1(n(Cc2nc(on2)c2ccccc2)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H14N4OS/c1-12-7-10-23-15(12)16-18-8-9-21(16)11-14-19-17(22-20-14)13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: MGDQPCNXEJJICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-5-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}-5-phenyl-1,2,4-oxadiazole
• 别名: 3-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}-5-phenyl-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): 4.055153
• LogD (pH = 7.4): 4.307005
• Log P: 4.311644
• 摩尔折射率: 110.7832 cm^3
• 极化性: 34.570236 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: 3.45
• LOG S: -4.5
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4