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

• ChemBase编号: 739485
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H15N5O2S/c23-16(13-11-22-8-9-25-17(22)19-13)18-7-6-15-20-14(21-24-15)10-12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2,(H,18,23)
• InChIKey: JOYGUVASVRHWPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2541895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5023928
• LogD (pH = 7.4): 2.502424
• Log P: 2.5024245
• 摩尔折射率: 105.7169 cm^3
• 极化性: 34.62717 Å^3
• 极化表面积: 85.32 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: 1
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6