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

• ChemBase ID: 487784
• Molecular Formular: C16H18FN3O4S
• Molecular Mass: 367.3952232
• Monoisotopic Mass: 367.10020529
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H18FN3O4S/c17-11-3-4-12-13(10-15(21)19-14(12)9-11)16(22)18-5-8-25(23,24)20-6-1-2-7-20/h3-4,9-10H,1-2,5-8H2,(H,18,22)(H,19,21)
• InChIKey: WKTQJIUQSUMRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-quinoline-4-carboxamide
• Synonyms: 7-fluoro-2-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.963787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.053771015
• LogD (pH = 7.4): -0.053771835
• Log P: -0.05377071
• Molar Refractivity: 91.7698 cm^3
• Polarizability: 34.642323 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: 0.88
• LOG S: -2.63
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 4