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

• ChemBase编号: 520696
• 分子式: C13H13N5O3S
• 平均质量: 319.33902
• 单一同位素质量: 319.0739103
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C13H13N5O3S/c19-11(8-7-18-3-5-22-13(18)15-8)14-6-10-16-12(21-17-10)9-2-1-4-20-9/h3,5,7,9H,1-2,4,6H2,(H,14,19)
• InChIKey: ZQUVNFNYXBHDFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.822053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82571036
• LogD (pH = 7.4): 0.82574165
• Log P: 0.8257422
• 摩尔折射率: 90.0353 cm^3
• 极化性: 28.909042 Å^3
• 极化表面积: 94.55 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: 0.71
• LOG S: -2.13
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4