2-{[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-N-(propan-2-yl)acetamide

• ChemBase编号: 732325
• 分子式: C17H17ClN4O2S
• 平均质量: 376.86048
• 单一同位素质量: 376.07607448
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H17ClN4O2S/c1-10(2)20-15(23)7-19-16(24)14-9-25-17-21-13(8-22(14)17)11-3-5-12(18)6-4-11/h3-6,8-10H,7H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: VZFXDJXQOIJWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-N-isopropylacetamide
• 别名: 6-(4-chlorophenyl)-N-[2-(isopropylamino)-2-oxoethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.595104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.091167
• LogD (pH = 7.4): 2.092768
• Log P: 2.0927882
• 摩尔折射率: 108.9049 cm^3
• 极化性: 38.07874 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.83
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 5