8-fluoro-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 327774
• Molecular Formular: C16H18FN3O4S
• Molecular Mass: 367.3952232
• Monoisotopic Mass: 367.10020529
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1[nH]c2c(c(=O)c1)cccc2F
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H18FN3O4S/c17-12-5-3-4-11-14(21)10-13(19-15(11)12)16(22)18-6-9-25(23,24)20-7-1-2-8-20/h3-5,10H,1-2,6-9H2,(H,18,22)(H,19,21)
• InChIKey: RGTBYRSJXZBVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-quinoline-2-carboxamide
• Synonyms: 8-fluoro-4-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3518944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42978308
• LogD (pH = 7.4): 0.13332117
• Log P: 0.4355562
• Molar Refractivity: 92.8154 cm^3
• Polarizability: 34.57455 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.45
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 4