3-[3-(4-fluorophenyl)oxolan-3-yl]-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1,2,4-oxadiazole

• ChemBase编号: 789838
• 分子式: C17H13FN4O2S
• 平均质量: 356.3741232
• 单一同位素质量: 356.0743249
• SMILES: c1(c2nc(C3(c4ccc(cc4)F)COCC3)no2)nc2n(c1)ccs2
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H13FN4O2S/c18-12-3-1-11(2-4-12)17(5-7-23-10-17)15-20-14(24-21-15)13-9-22-6-8-25-16(22)19-13/h1-4,6,8-9H,5,7,10H2
• InChIKey: FVKNODDJRFFZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-{imidazo[2,1-b][1,3]thiazol-6-yl}-1,2,4-oxadiazole
• 别名: 6-{3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-1,2,4-oxadiazol-5-yl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.575105
• LogD (pH = 7.4): 3.5753648
• Log P: 3.575368
• 摩尔折射率: 122.785 cm^3
• 极化性: 33.976532 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.76
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3