5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 368772
• 分子式: C9H11N3OS2
• 平均质量: 241.33314
• 单一同位素质量: 241.03435399
• SMILES: n1c(onc1CSC)Cc1nc(sc1)C
• Canonical SMILES: CSCc1noc(n1)Cc1csc(n1)C
• InChI: InChI=1S/C9H11N3OS2/c1-6-10-7(4-15-6)3-9-11-8(5-14-2)12-13-9/h4H,3,5H2,1-2H3
• InChIKey: KYVHRLPGOARKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(methylthio)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): 2.0491292
• LogD (pH = 7.4): 2.050753
• Log P: 2.0507739
• 摩尔折射率: 62.2184 cm^3
• 极化性: 23.14909 Å^3
• 极化表面积: 51.81 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: 1.08
• LOG S: -1.88
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 4