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

• ChemBase ID: 741050
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: c12c(nc(cc1O)CNC(C(=O)N)CCCC)ccc(c2)F
• Canonical SMILES: CCCCC(C(=O)N)NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H20FN3O2/c1-2-3-4-14(16(18)22)19-9-11-8-15(21)12-7-10(17)5-6-13(12)20-11/h5-8,14,19H,2-4,9H2,1H3,(H2,18,22)(H,20,21)
• InChIKey: RIWNEJNXKGPBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}hexanamide
• IUPAC Traditional name: 2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}hexanamide
• Synonyms: N~2~-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]norleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.955238
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6963984
• LogD (pH = 7.4): 2.0887477
• Log P: 2.2613225
• Molar Refractivity: 81.0291 cm^3
• Polarizability: 32.818077 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.64
• LOG S: -3.68
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 7