1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 569219
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H16N6O2S/c1-10-15-12(17-22-10)9-18-2-4-19(5-3-18)13(21)11-8-20-6-7-23-14(20)16-11/h6-8H,2-5,9H2,1H3
• InChIKey: QLJGAKPPOOGFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5538247
• LogD (pH = 7.4): 0.5682682
• Log P: 0.56845546
• 摩尔折射率: 97.2424 cm^3
• 极化性: 31.431078 Å^3
• 极化表面积: 79.77 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: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.36
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 3