N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 712076
• 分子式: C14H11N5O3S
• 平均质量: 329.33384
• 单一同位素质量: 329.05826024
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C14H11N5O3S/c1-8-11(19-4-6-23-14(19)16-8)12(20)15-7-10-17-13(22-18-10)9-3-2-5-21-9/h2-6H,7H2,1H3,(H,15,20)
• InChIKey: SGDYVWSXHINGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.349438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0928575
• LogD (pH = 7.4): 1.093694
• Log P: 1.0937047
• 摩尔折射率: 104.1884 cm^3
• 极化性: 30.448381 Å^3
• 极化表面积: 98.46 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.72
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4