5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 708901
• 分子式: C12H10N4OS2
• 平均质量: 290.364
• 单一同位素质量: 290.02960296
• SMILES: n1c(noc1CSc1sc(nn1)C)c1ccccc1
• Canonical SMILES: Cc1nnc(s1)SCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C12H10N4OS2/c1-8-14-15-12(19-8)18-7-10-13-11(16-17-10)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QMOKBFZRJDOSRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}-3-phenyl-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): 2.7794173
• LogD (pH = 7.4): 2.7794197
• Log P: 2.7794197
• 摩尔折射率: 88.1765 cm^3
• 极化性: 28.935371 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.68
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4