6,8-dimethyl-2-{[methyl(oxan-4-yl)amino]methyl}quinolin-4-ol

• ChemBase ID: 511731
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c12c(nc(cc1O)CN(C1CCOCC1)C)c(cc(c2)C)C
• Canonical SMILES: CN(C1CCOCC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H24N2O2/c1-12-8-13(2)18-16(9-12)17(21)10-14(19-18)11-20(3)15-4-6-22-7-5-15/h8-10,15H,4-7,11H2,1-3H3,(H,19,21)
• InChIKey: NXZJFRCSNXPNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-{[methyl(oxan-4-yl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 6,8-dimethyl-2-{[methyl(oxan-4-yl)amino]methyl}quinolin-4-ol
• Synonyms: 6,8-dimethyl-2-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.569721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34475225
• LogD (pH = 7.4): 2.1059482
• Log P: 2.8382328
• Molar Refractivity: 88.5386 cm^3
• Polarizability: 35.476704 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -3.19
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3