2-(2,3-dimethoxyphenyl)-1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazole

• ChemBase编号: 726307
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(c2c(c(OC)ccc2)OC)n(Cc2nc3n(c2)ccs3)ccn1
• Canonical SMILES: COc1c(OC)cccc1c1nccn1Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H16N4O2S/c1-22-14-5-3-4-13(15(14)23-2)16-18-6-7-20(16)10-12-11-21-8-9-24-17(21)19-12/h3-9,11H,10H2,1-2H3
• InChIKey: YQQOZNLOEBDJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazole
• 别名: 6-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.010157
• LogD (pH = 7.4): 2.4044957
• Log P: 2.4138296
• 摩尔折射率: 113.4823 cm^3
• 极化性: 35.45543 Å^3
• 极化表面积: 53.58 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.36
• 极化表面积: 53.58 Å^2
• 可自由旋转的化学键: 5