2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 689828
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c12nc(CC(=O)N(Cc3nc(on3)C(C)C)C)cn1ccs2
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C14H17N5O2S/c1-9(2)13-16-11(17-21-13)8-18(3)12(20)6-10-7-19-4-5-22-14(19)15-10/h4-5,7,9H,6,8H2,1-3H3
• InChIKey: SSCWTXJUMAHGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9899278
• LogD (pH = 7.4): 2.0030627
• Log P: 2.003233
• 摩尔折射率: 94.4451 cm^3
• 极化性: 30.802383 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.98
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5