8-fluoro-2-({[3-(furan-2-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 649301
• Molecular Formular: C17H17FN2O2
• Molecular Mass: 300.3274832
• Monoisotopic Mass: 300.12740601
• SMILES: c12c(c(cc(n1)CNCCCc1occc1)O)cccc2F
• Canonical SMILES: Oc1cc(CNCCCc2ccco2)nc2c1cccc2F
• InChI: InChI=1S/C17H17FN2O2/c18-15-7-1-6-14-16(21)10-12(20-17(14)15)11-19-8-2-4-13-5-3-9-22-13/h1,3,5-7,9-10,19H,2,4,8,11H2,(H,20,21)
• InChIKey: HTBJFXPQEDHHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({[3-(furan-2-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({[3-(furan-2-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-({[3-(2-furyl)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.982118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26842612
• LogD (pH = 7.4): 1.9757134
• Log P: 2.838995
• Molar Refractivity: 81.4159 cm^3
• Polarizability: 32.470146 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -3.01
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6