4-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 550454
• Molecular Formular: C14H13FN2O4S
• Molecular Mass: 324.3274232
• Monoisotopic Mass: 324.05800613
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H13FN2O4S/c15-11-3-1-2-9-12(11)16-8-10(13(9)18)14(19)17-4-6-22(20,21)7-5-17/h1-3,8H,4-7H2,(H,16,18)
• InChIKey: IOPNUJHGEDUJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(8-fluoro-4-oxo-1H-quinoline-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-8-fluoroquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0614676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.03054795
• LogD (pH = 7.4): -0.47706854
• Log P: -0.0193587
• Molar Refractivity: 78.5268 cm^3
• Polarizability: 29.769508 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -1.9
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 1