4-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 757091
• Molecular Formular: C14H15FN2O4S
• Molecular Mass: 326.3433032
• Monoisotopic Mass: 326.07365619
• SMILES: S1(=O)(=O)CCN(C(=O)C2c3c(NC(=O)C2)ccc(c3)F)CC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCS(=O)(=O)CC1)F
• InChI: InChI=1S/C14H15FN2O4S/c15-9-1-2-12-10(7-9)11(8-13(18)16-12)14(19)17-3-5-22(20,21)6-4-17/h1-2,7,11H,3-6,8H2,(H,16,18)
• InChIKey: WMLILDWMIDBQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(1,1-dioxido-4-thiomorpholinyl)carbonyl]-6-fluoro-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8171684
• LogD (pH = 7.4): -0.8171685
• Log P: -0.81716835
• Molar Refractivity: 77.8596 cm^3
• Polarizability: 30.025301 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: -0.56
• LOG S: -2.41
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1