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

• ChemBase编号: 820455
• 分子式: C12H13N5O3S
• 平均质量: 307.32832
• 单一同位素质量: 307.0739103
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C12H13N5O3S/c1-19-4-2-10-15-9(16-20-10)6-13-11(18)8-7-17-3-5-21-12(17)14-8/h3,5,7H,2,4,6H2,1H3,(H,13,18)
• InChIKey: PXDDQEVKPYGYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[5-(2-methoxyethyl)-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: 13.839063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46670553
• LogD (pH = 7.4): 0.46673676
• Log P: 0.46673733
• 摩尔折射率: 87.4484 cm^3
• 极化性: 27.724003 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.33
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6