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

• ChemBase编号: 498510
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)scc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H19N5O2S/c1-4-19(9-12-17-13(22-18-12)7-10(2)3)14(21)11-8-20-5-6-23-15(20)16-11/h5-6,8,10H,4,7,9H2,1-3H3
• InChIKey: FWLLHZIVUHPTSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4680066
• LogD (pH = 7.4): 2.4680371
• Log P: 2.4680376
• 摩尔折射率: 99.7174 cm^3
• 极化性: 32.43439 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.8
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6