6-fluoro-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 720823
• 分子式: C16H13FN4O2S
• 平均质量: 344.3634232
• 单一同位素质量: 344.0743249
• SMILES: c12nc(cn1ccs2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1cn2c(n1)scc2)F
• InChI: InChI=1S/C16H13FN4O2S/c17-9-1-2-13-11(5-9)12(6-14(22)20-13)15(23)18-7-10-8-21-3-4-24-16(21)19-10/h1-5,8,12H,6-7H2,(H,18,23)(H,20,22)
• InChIKey: DWAXMYSDYOFYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Log P: 0.92474866
• 摩尔折射率: 98.9059 cm^3
• 极化性: 32.238117 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
• Acid pKa: 12.734131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91488105
• LogD (pH = 7.4): 0.92462116

Provided by Chembridge

• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2