6-fluoro-2-({[3-(propan-2-yloxy)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 766333
• Molecular Formular: C16H21FN2O2
• Molecular Mass: 292.3485432
• Monoisotopic Mass: 292.15870614
• SMILES: c12c(nc(cc1O)CNCCCOC(C)C)ccc(c2)F
• Canonical SMILES: CC(OCCCNCc1cc(O)c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C16H21FN2O2/c1-11(2)21-7-3-6-18-10-13-9-16(20)14-8-12(17)4-5-15(14)19-13/h4-5,8-9,11,18H,3,6-7,10H2,1-2H3,(H,19,20)
• InChIKey: QNTOSVCKBWKLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[3-(propan-2-yloxy)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-{[(3-isopropoxypropyl)amino]methyl}quinolin-4-ol
• Synonyms: 6-fluoro-2-{[(3-isopropoxypropyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.954862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25114188
• LogD (pH = 7.4): 1.4683406
• Log P: 2.274177
• Molar Refractivity: 79.9787 cm^3
• Polarizability: 32.298203 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -2.46
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7