6-fluoro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 632509
• 分子式: C17H13FN4O2S
• 平均质量: 356.3741232
• 单一同位素质量: 356.0743249
• SMILES: c12n(cc(n1)CCNC(=O)c1c3c([nH]c(=O)c1)ccc(c3)F)ccs2
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H13FN4O2S/c18-10-1-2-14-12(7-10)13(8-15(23)21-14)16(24)19-4-3-11-9-22-5-6-25-17(22)20-11/h1-2,5-9H,3-4H2,(H,19,24)(H,21,23)
• InChIKey: DEZJMNRKVBHBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.465069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4916074
• LogD (pH = 7.4): 1.5103823
• Log P: 1.5106276
• 摩尔折射率: 104.4579 cm^3
• 极化性: 33.878315 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.12
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4