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

• ChemBase编号: 421427
• 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)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H17N5O2S/c21-13(11-9-20-7-8-23-15(20)17-11)16-6-5-12-18-14(22-19-12)10-3-1-2-4-10/h7-10H,1-6H2,(H,16,21)
• InChIKey: DGWHXCATEWOPJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2519507
• LogD (pH = 7.4): 2.2519822
• Log P: 2.2519827
• 摩尔折射率: 97.5962 cm^3
• 极化性: 31.726255 Å^3
• 极化表面积: 85.32 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: 1
• Log P: 2.69
• LOG S: -3.91
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5