2-(dimethyl-1,2-oxazol-4-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide

• ChemBase编号: 583412
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: c12nc(cn1ccs2)CNC(=O)Cc1c(onc1C)C
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1nc2n(c1)ccs2
• InChI: InChI=1S/C13H14N4O2S/c1-8-11(9(2)19-16-8)5-12(18)14-6-10-7-17-3-4-20-13(17)15-10/h3-4,7H,5-6H2,1-2H3,(H,14,18)
• InChIKey: QRCXFIMDGNHJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.219845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33920044
• LogD (pH = 7.4): 0.349027
• Log P: 0.34915438
• 摩尔折射率: 86.8125 cm^3
• 极化性: 27.900295 Å^3
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -3.5
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4