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

• ChemBase编号: 652715
• 分子式: C15H12N6O2S
• 平均质量: 340.35978
• 单一同位素质量: 340.07424465
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H12N6O2S/c22-14(11-9-21-7-8-24-15(21)18-11)17-6-4-12-19-13(20-23-12)10-3-1-2-5-16-10/h1-3,5,7-9H,4,6H2,(H,17,22)
• InChIKey: IDDUSXGPIXKLOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6929609
• LogD (pH = 7.4): 1.6929922
• Log P: 1.6929927
• 摩尔折射率: 109.2528 cm^3
• 极化性: 32.686924 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.2541895

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.58
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5