3-(furan-2-yl)-5-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 546366
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n12c(sc(n2)CCc2nc(no2)c2occc2)nnc1CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)CCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C15H16N6O2S/c1-9(2)8-11-17-18-15-21(11)19-13(24-15)6-5-12-16-14(20-23-12)10-4-3-7-22-10/h3-4,7,9H,5-6,8H2,1-2H3
• InChIKey: XWNWKSDMFMZYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-5-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(furan-2-yl)-5-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2,4-oxadiazole
• 别名: 6-{2-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8702996
• LogD (pH = 7.4): 2.8703024
• Log P: 2.8703024
• 摩尔折射率: 121.6496 cm^3
• 极化性: 33.02211 Å^3
• 极化表面积: 95.14 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: 7
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.14
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 6