3-(oxolan-3-yl)-5-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}-1,2,4-oxadiazole

• ChemBase编号: 788141
• 分子式: C16H12F3N3O2S
• 平均质量: 367.3455896
• 单一同位素质量: 367.0602323
• SMILES: n1c(c2nc(sc2)c2ccc(C(F)(F)F)cc2)onc1C1COCC1
• Canonical SMILES: FC(c1ccc(cc1)c1scc(n1)c1onc(n1)C1COCC1)(F)F
• InChI: InChI=1S/C16H12F3N3O2S/c17-16(18,19)11-3-1-9(2-4-11)15-20-12(8-25-15)14-21-13(22-24-14)10-5-6-23-7-10/h1-4,8,10H,5-7H2
• InChIKey: UFAJDMLEGJQNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}-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): 4.287884
• LogD (pH = 7.4): 4.287887
• Log P: 4.287887
• 摩尔折射率: 106.3075 cm^3
• 极化性: 32.23565 Å^3
• 极化表面积: 61.04 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: 3.72
• LOG S: -5.05
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4