8-fluoro-2-{[(oxolan-3-ylmethyl)amino]methyl}quinolin-4-ol

• ChemBase ID: 627496
• Molecular Formular: C15H17FN2O2
• Molecular Mass: 276.3060832
• Monoisotopic Mass: 276.12740601
• SMILES: c12c(c(cc(n1)CNCC1COCC1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CNCC1COCC1)cc2O
• InChI: InChI=1S/C15H17FN2O2/c16-13-3-1-2-12-14(19)6-11(18-15(12)13)8-17-7-10-4-5-20-9-10/h1-3,6,10,17H,4-5,7-9H2,(H,18,19)
• InChIKey: YFAAPKMRVXJMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[(oxolan-3-ylmethyl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[(oxolan-3-ylmethyl)amino]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[(tetrahydrofuran-3-ylmethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.986191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1505448
• LogD (pH = 7.4): 0.5321851
• Log P: 1.473128
• Molar Refractivity: 73.4961 cm^3
• Polarizability: 29.735647 Å^3
• Polar Surface Area: 54.38 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: 1.85
• LOG S: -1.79
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4