N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 598881
• Molecular Formular: C15H15FN2O4S
• Molecular Mass: 338.3540032
• Monoisotopic Mass: 338.07365619
• SMILES: S1(=O)(=O)CC(CNC(=O)c2c3c([nH]c(=O)c2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H15FN2O4S/c16-10-1-2-13-11(5-10)12(6-14(19)18-13)15(20)17-7-9-3-4-23(21,22)8-9/h1-2,5-6,9H,3-4,7-8H2,(H,17,20)(H,18,19)
• InChIKey: WRZROLRGRFEAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45470342
• LogD (pH = 7.4): -0.45470327
• Log P: -0.4547029
• Molar Refractivity: 84.1619 cm^3
• Polarizability: 31.657614 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.37
• LOG S: -2.66
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 3