N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 316371
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1nc2n(c1)ccs2)C
• InChI: InChI=1S/C14H16N4O2S/c1-9(2)5-11-6-10(17-20-11)7-15-13(19)12-8-18-3-4-21-14(18)16-12/h3-4,6,8-9H,5,7H2,1-2H3,(H,15,19)
• InChIKey: ZBNOBMKUJTYEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(5-isobutyl-3-isoxazolyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.974353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8775461
• LogD (pH = 7.4): 1.8775787
• Log P: 1.8775793
• 摩尔折射率: 91.4712 cm^3
• 极化性: 29.607845 Å^3
• 极化表面积: 72.43 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.11
• 极化表面积: 72.43 Å^2
• 可自由旋转的化学键: 5