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

• ChemBase编号: 787333
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: n1c(noc1C(C)C)CN(C(=O)Cc1n2c(=NCC2)sc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cc1csc2=NCCn12
• InChI: InChI=1S/C14H19N5O2S/c1-9(2)13-16-11(17-21-13)7-18(3)12(20)6-10-8-22-14-15-4-5-19(10)14/h8-9H,4-7H2,1-3H3
• InChIKey: DIJBRKAKNBBLPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5257882
• LogD (pH = 7.4): 1.1411904
• Log P: 1.1590436
• 摩尔折射率: 87.0626 cm^3
• 极化性: 31.987694 Å^3
• 极化表面积: 74.83 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: 0.01
• LOG S: -2.86
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5