N-[(3-fluoro-4-methoxyphenyl)methyl]quinolin-8-amine

• ChemBase ID: 826054
• Molecular Formular: C17H15FN2O
• Molecular Mass: 282.3122032
• Monoisotopic Mass: 282.11684133
• SMILES: c12ncccc2cccc1NCc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CNc1cccc2c1nccc2
• InChI: InChI=1S/C17H15FN2O/c1-21-16-8-7-12(10-14(16)18)11-20-15-6-2-4-13-5-3-9-19-17(13)15/h2-10,20H,11H2,1H3
• InChIKey: RZYOKVQFFRZIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluoro-4-methoxyphenyl)methyl]quinolin-8-amine
• IUPAC Traditional name: N-[(3-fluoro-4-methoxyphenyl)methyl]quinolin-8-amine
• Synonyms: N-(3-fluoro-4-methoxybenzyl)-8-quinolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.897501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3029056
• LogD (pH = 7.4): 3.3130515
• Log P: 3.3131824
• Molar Refractivity: 81.4653 cm^3
• Polarizability: 31.687252 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.71
• LOG S: -4.42
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4