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

• ChemBase编号: 843494
• 分子式: C15H9F2N5O2S
• 平均质量: 361.3260664
• 单一同位素质量: 361.04450199
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1nc(c2c(F)cccc2F)on1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C15H9F2N5O2S/c16-8-2-1-3-9(17)12(8)14-20-11(21-24-14)6-18-13(23)10-7-22-4-5-25-15(22)19-10/h1-5,7H,6H2,(H,18,23)
• InChIKey: JVOMRXMDERIMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-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: 13.828797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6427763
• LogD (pH = 7.4): 2.6428072
• Log P: 2.6428077
• 摩尔折射率: 107.3893 cm^3
• 极化性: 31.275175 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.98
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4