N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylimidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 403625
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)scc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H17N5O2S/c1-2-19(9-12-17-13(22-18-12)10-4-3-5-10)14(21)11-8-20-6-7-23-15(20)16-11/h6-8,10H,2-5,9H2,1H3
• InChIKey: NHKGNLAASKKYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylimidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylimidazo[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): 2.2263029
• LogD (pH = 7.4): 2.2263336
• Log P: 2.226334
• 摩尔折射率: 97.9411 cm^3
• 极化性: 31.72526 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: 2.07
• LOG S: -3.38
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5