3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 614079
• 分子式: C13H13N5O2S
• 平均质量: 303.33962
• 单一同位素质量: 303.07899568
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1cn2c(n1)scc2
• InChI: InChI=1S/C13H13N5O2S/c1-8-11(16-20-15-8)10-3-2-4-18(10)12(19)9-7-17-5-6-21-13(17)14-9/h5-7,10H,2-4H2,1H3
• InChIKey: JQRMHZHXBAPANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 6-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62097657
• LogD (pH = 7.4): 0.6210073
• Log P: 0.6210077
• 摩尔折射率: 88.351 cm^3
• 极化性: 28.085484 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.31
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 2