6,8-difluoro-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline

• ChemBase ID: 336508
• Molecular Formular: C21H20F2N2O
• Molecular Mass: 354.3931064
• Monoisotopic Mass: 354.15436971
• SMILES: c12c(c(cc(c2)F)F)nccc1c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: Fc1cc(F)c2c(c1)c(ccn2)c1ccc(cc1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H20F2N2O/c1-14(25-8-10-26-11-9-25)15-2-4-16(5-3-15)18-6-7-24-21-19(18)12-17(22)13-20(21)23/h2-7,12-14H,8-11H2,1H3
• InChIKey: KCLAFXGLTYPQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-difluoro-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline
• IUPAC Traditional name: 6,8-difluoro-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline
• Synonyms: 6,8-difluoro-4-[4-(1-morpholin-4-ylethyl)phenyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.171147
• LogD (pH = 7.4): 3.8249357
• Log P: 4.203001
• Molar Refractivity: 97.5843 cm^3
• Polarizability: 39.73311 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -3.74
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3