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

• ChemBase编号: 721216
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCn1ccnc1c1sccc1C
• InChI: InChI=1S/C14H16N4O2S/c1-10-4-8-21-13(10)14-15-5-7-18(14)6-3-12-16-11(9-19-2)17-20-12/h4-5,7-8H,3,6,9H2,1-2H3
• InChIKey: XNVJBXNJHCAYTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-5-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(methoxymethyl)-5-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-(methoxymethyl)-5-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1488047
• LogD (pH = 7.4): 2.4242427
• Log P: 2.429515
• 摩尔折射率: 91.2751 cm^3
• 极化性: 30.479143 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.5
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6