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

• ChemBase ID: 632509
• Molecular Formular: C17H13FN4O2S
• Molecular Mass: 356.3741232
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: 6-fluoro-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4916074
• LogD (pH = 7.4): 1.5103823
• Log P: 1.5106276
• Molar Refractivity: 104.4579 cm^3
• Polarizability: 33.878315 Å^3
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -4.12
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4