8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 756165
• Molecular Formular: C17H14FN3O4S
• Molecular Mass: 375.3741632
• Monoisotopic Mass: 375.06890516
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H14FN3O4S/c18-14-3-1-2-12-15(14)20-9-13(16(12)22)17(23)21-8-10-4-6-11(7-5-10)26(19,24)25/h1-7,9H,8H2,(H,20,22)(H,21,23)(H2,19,24,25)
• InChIKey: DUMBBSJNQQAAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-quinoline-3-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 122.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.25

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4176296
• LogD (pH = 7.4): 1.0107028
• Log P: 1.4271123
• Molar Refractivity: 94.7988 cm^3
• Polarizability: 35.60444 Å^3
• Polar Surface Area: 118.36 Å^2
• Acid pKa: 7.133774