2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 835914
• 分子式: C16H14N6O2S
• 平均质量: 354.38636
• 单一同位素质量: 354.08989472
• SMILES: c12nc(CC(=O)N(Cc3nc(no3)c3cnccc3)C)cn1ccs2
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H14N6O2S/c1-21(14(23)7-12-9-22-5-6-25-16(22)18-12)10-13-19-15(20-24-13)11-3-2-4-17-8-11/h2-6,8-9H,7,10H2,1H3
• InChIKey: BKUAICDEGRGXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4080817
• LogD (pH = 7.4): 1.4269303
• Log P: 1.427174
• 摩尔折射率: 113.8735 cm^3
• 极化性: 34.70255 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 5