6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 409314
• 分子式: C19H17FN4O3S
• 平均质量: 400.4266832
• 单一同位素质量: 400.10053964
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C19H17FN4O3S/c1-11(14-6-7-27-22-14)23(2)18(25)16-10-28-19-21-15(9-24(16)19)12-4-5-17(26-3)13(20)8-12/h4-11H,1-3H3
• InChIKey: CIKOEHMFRVLRBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-[1-(3-isoxazolyl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7670357
• LogD (pH = 7.4): 2.7685854
• Log P: 2.7686052
• 摩尔折射率: 113.7318 cm^3
• 极化性: 39.117115 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.54
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4