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

• ChemBase编号: 745163
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(C(=O)NC(c2nc3n(c2)ccs3)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(c1cn2c(n1)scc2)C)C
• InChI: InChI=1S/C14H16N4O2S/c1-4-11-15-9(3)12(20-11)13(19)16-8(2)10-7-18-5-6-21-14(18)17-10/h5-8H,4H2,1-3H3,(H,16,19)
• InChIKey: YRAQYLQSMRARNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0505347
• LogD (pH = 7.4): 1.05903
• Log P: 1.0591396
• 摩尔折射率: 90.3178 cm^3
• 极化性: 29.532162 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.76
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 4