6-methyl-2-({[2-(oxan-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 734409
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c12c(nc(cc1O)CNCCC1OCCCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCC1CCCCO1
• InChI: InChI=1S/C18H24N2O2/c1-13-5-6-17-16(10-13)18(21)11-14(20-17)12-19-8-7-15-4-2-3-9-22-15/h5-6,10-11,15,19H,2-4,7-9,12H2,1H3,(H,20,21)
• InChIKey: KRMDEUKNWNOTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({[2-(oxan-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-({[2-(oxan-2-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-methyl-2-({[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.36078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22791481
• LogD (pH = 7.4): 1.9321799
• Log P: 2.9036946
• Molar Refractivity: 87.4483 cm^3
• Polarizability: 35.556065 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -3.06
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5