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

• ChemBase编号: 521859
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c1(c2nc(no2)CC2OCCC2)n2c(nc1C)scc2
• Canonical SMILES: Cc1nc2n(c1c1onc(n1)CC1CCCO1)ccs2
• InChI: InChI=1S/C13H14N4O2S/c1-8-11(17-4-6-20-13(17)14-8)12-15-10(16-19-12)7-9-3-2-5-18-9/h4,6,9H,2-3,5,7H2,1H3
• InChIKey: CYPNYIMMTJFRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 6-methyl-5-[3-(tetrahydro-2-furanylmethyl)-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): 1.737199
• LogD (pH = 7.4): 1.7376146
• Log P: 1.73762
• 摩尔折射率: 96.6875 cm^3
• 极化性: 28.303259 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: 1.32
• LOG S: -2.45
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3