N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 731379
• Molecular Formular: C17H18FN3O2S
• Molecular Mass: 347.4071232
• Monoisotopic Mass: 347.11037605
• SMILES: n1c(c(sc1C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CC(=O)Nc2c1cc(F)cc2)C
• InChI: InChI=1S/C17H18FN3O2S/c1-3-13-15(24-9(2)20-13)8-19-17(23)12-7-16(22)21-14-5-4-10(18)6-11(12)14/h4-6,12H,3,7-8H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: OQHLFKZYQNSFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.766498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7681082
• LogD (pH = 7.4): 1.7694575
• Log P: 1.7694749
• Molar Refractivity: 90.6253 cm^3
• Polarizability: 33.68947 Å^3
• Polar Surface Area: 71.09 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: 1.72
• LOG S: -3.2
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4