N-(1,1-dioxo-1λ6-thian-4-yl)-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 834234
• Molecular Formular: C16H19FN2O4S
• Molecular Mass: 354.3964632
• Monoisotopic Mass: 354.10495632
• SMILES: S1(=O)(=O)CCC(N(C(=O)C2c3c(NC(=O)C2)ccc(c3)F)C)CC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(C1CCS(=O)(=O)CC1)C)F
• InChI: InChI=1S/C16H19FN2O4S/c1-19(11-4-6-24(22,23)7-5-11)16(21)13-9-15(20)18-14-3-2-10(17)8-12(13)14/h2-3,8,11,13H,4-7,9H2,1H3,(H,18,20)
• InChIKey: BPOZUAHIWBRYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thian-4-yl)-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thian-4-yl)-6-fluoro-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63748187
• LogD (pH = 7.4): -0.6374819
• Log P: -0.6374818
• Molar Refractivity: 88.0878 cm^3
• Polarizability: 33.66632 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -2.73
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2