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

• ChemBase编号: 434063
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c12nc(CC(=O)N(Cc3nc(on3)CC(C)C)CC)cn1ccs2
• Canonical SMILES: CCN(C(=O)Cc1cn2c(n1)scc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H21N5O2S/c1-4-20(10-13-18-14(23-19-13)7-11(2)3)15(22)8-12-9-21-5-6-24-16(21)17-12/h5-6,9,11H,4,7-8,10H2,1-3H3
• InChIKey: PLMJLYDDBUVELB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5311925
• LogD (pH = 7.4): 2.544355
• Log P: 2.5445254
• 摩尔折射率: 103.7688 cm^3
• 极化性: 34.45666 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.35
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 7