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

• ChemBase编号: 448088
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H15N5O3S/c20-12(9-8-19-5-7-23-14(19)16-9)15-4-3-11-17-13(22-18-11)10-2-1-6-21-10/h5,7-8,10H,1-4,6H2,(H,15,20)
• InChIKey: ZFKMLVBJLUPOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{2-[5-(tetrahydro-2-furanyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0164906
• LogD (pH = 7.4): 1.016522
• Log P: 1.0165225
• 摩尔折射率: 94.7347 cm^3
• 极化性: 30.72646 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.37
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5