(2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}propanamide

• ChemBase ID: 399680
• Molecular Formular: C13H14FN3O2
• Molecular Mass: 263.2675632
• Monoisotopic Mass: 263.10700492
• SMILES: c12c(nc(cc1O)CN[C@H](C(=O)N)C)ccc(c2)F
• Canonical SMILES: NC(=O)[C@@H](NCc1cc(O)c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C13H14FN3O2/c1-7(13(15)19)16-6-9-5-12(18)10-4-8(14)2-3-11(10)17-9/h2-5,7,16H,6H2,1H3,(H2,15,19)(H,17,18)/t7-/m0/s1
• InChIKey: MEAOADIIHDULFS-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}propanamide
• IUPAC Traditional name: (2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}propanamide
• Synonyms: N~2~-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.950037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5267979
• LogD (pH = 7.4): 0.7323732
• Log P: 0.8496627
• Molar Refractivity: 67.3031 cm^3
• Polarizability: 27.303005 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.05
• LOG S: -2.02
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4