2-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 561734
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C13H16N4O2S/c1-3-10-15-8(2)11(19-10)12(18)14-6-9-7-17-4-5-20-13(17)16-9/h7H,3-6H2,1-2H3,(H,14,18)
• InChIKey: IEVKPNZESXASEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.766624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6147964
• LogD (pH = 7.4): 0.6562761
• Log P: 0.65683323
• 摩尔折射率: 76.6874 cm^3
• 极化性: 28.781008 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4