5-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 661448
• 分子式: C10H9N5O2S
• 平均质量: 263.27576
• 单一同位素质量: 263.04769555
• SMILES: n1c(onc1CNc1oc(nn1)C)c1sccc1
• Canonical SMILES: Cc1nnc(o1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C10H9N5O2S/c1-6-13-14-10(16-6)11-5-8-12-9(17-15-8)7-3-2-4-18-7/h2-4H,5H2,1H3,(H,11,14)
• InChIKey: FNJKPLSZSNQONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-methyl-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 8.87229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0515496
• LogD (pH = 7.4): 1.0378383
• Log P: 1.0517284
• 摩尔折射率: 77.8223 cm^3
• 极化性: 23.998245 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.5
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4