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

• ChemBase ID: 738660
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: n1c(cc(c2c1cccc2)O)CN(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)cccc2)CCCC1CCCO1
• InChI: InChI=1S/C18H24N2O2/c1-20(10-4-6-15-7-5-11-22-15)13-14-12-18(21)16-8-2-3-9-17(16)19-14/h2-3,8-9,12,15H,4-7,10-11,13H2,1H3,(H,19,21)
• InChIKey: NEGKTKULBIAXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.084497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5619487
• LogD (pH = 7.4): 2.277987
• Log P: 2.8461154
• Molar Refractivity: 87.7454 cm^3
• Polarizability: 35.637016 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -2.92
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6