2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 542561
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1nc2n(c1)ccs2)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C19H16N4O2S/c24-17(10-14-11-23-8-9-26-19(23)20-14)22-7-6-16-15(12-22)18(21-25-16)13-4-2-1-3-5-13/h1-5,8-9,11H,6-7,10,12H2
• InChIKey: GYURCPIFCSKMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2970781
• LogD (pH = 7.4): 2.310369
• Log P: 2.3105412
• 摩尔折射率: 110.1799 cm^3
• 极化性: 38.182766 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.2
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 3