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

• ChemBase编号: 385268
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1c(C)nc2n1ccs2)C)C
• InChI: InChI=1S/C15H19N5O2S/c1-9(2)7-11-17-12(22-18-11)8-19(4)14(21)13-10(3)16-15-20(13)5-6-23-15/h5-6,9H,7-8H2,1-4H3
• InChIKey: CKBQVBUREOZKII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8066804
• LogD (pH = 7.4): 1.8074856
• Log P: 1.8074958
• 摩尔折射率: 99.8098 cm^3
• 极化性: 32.36122 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: 1.76
• LOG S: -3.14
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5