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

• ChemBase编号: 658570
• 分子式: C17H14ClN5O3S
• 平均质量: 403.84276
• 单一同位素质量: 403.05058801
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1Cl)NCCOc1nonc1C
• InChI: InChI=1S/C17H14ClN5O3S/c1-10-16(22-26-21-10)25-7-6-19-15(24)14-9-27-17-20-13(8-23(14)17)11-4-2-3-5-12(11)18/h2-5,8-9H,6-7H2,1H3,(H,19,24)
• InChIKey: FTHMGAPPRLEERZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.96214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3819978
• LogD (pH = 7.4): 2.3833933
• Log P: 2.3834112
• 摩尔折射率: 112.7618 cm^3
• 极化性: 38.58867 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: 7
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.97
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6