N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 532774
• 分子式: C21H16N4O2S
• 平均质量: 388.44234
• 单一同位素质量: 388.09939677
• SMILES: n12c(C(=O)NC3CC(=O)Nc4c3cccc4)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C1CC(NC(=O)c2csc3n2cc(n3)c2ccccc2)c2c(N1)cccc2
• InChI: InChI=1S/C21H16N4O2S/c26-19-10-16(14-8-4-5-9-15(14)22-19)23-20(27)18-12-28-21-24-17(11-25(18)21)13-6-2-1-3-7-13/h1-9,11-12,16H,10H2,(H,22,26)(H,23,27)
• InChIKey: LYPQDNMOXOMGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.419341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7793195
• LogD (pH = 7.4): 2.7809155
• Log P: 2.7809362
• 摩尔折射率: 119.4153 cm^3
• 极化性: 41.344757 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.97
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3