6-(4-ethylphenyl)-N-[2-(pyridin-3-yloxy)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 461317
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: n12c(nc(c2)c2ccc(cc2)CC)scc1C(=O)NCCOc1cnccc1
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCCOc1cccnc1
• InChI: InChI=1S/C21H20N4O2S/c1-2-15-5-7-16(8-6-15)18-13-25-19(14-28-21(25)24-18)20(26)23-10-11-27-17-4-3-9-22-12-17/h3-9,12-14H,2,10-11H2,1H3,(H,23,26)
• InChIKey: CFWKRXNVQILWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylphenyl)-N-[2-(pyridin-3-yloxy)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-ethylphenyl)-N-[2-(pyridin-3-yloxy)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-ethylphenyl)-N-[2-(3-pyridinyloxy)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.987051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.134085
• LogD (pH = 7.4): 3.204027
• Log P: 3.2050111
• 摩尔折射率: 120.1667 cm^3
• 极化性: 42.422173 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.25
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6