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

• ChemBase ID: 639101
• Molecular Formular: C16H15FN4O2S
• Molecular Mass: 346.3793032
• Monoisotopic Mass: 346.08997496
• 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/C16H15FN4O2S/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/h1-2,5,8,12H,3-4,6-7H2,(H,18,23)(H,20,22)
• InChIKey: KFXQWDPMKQALFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.808921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.049147
• LogD (pH = 7.4): 1.0906477
• Log P: 1.0912066
• Molar Refractivity: 89.7694 cm^3
• Polarizability: 33.309044 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.07
• LOG S: -2.98
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3