2-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}quinolin-8-ol

• ChemBase ID: 457392
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: n1c(cc(o1)CN(Cc1nc2c(O)cccc2cc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C20H18N4O2/c1-24(12-16-8-7-14-4-2-6-19(25)20(14)22-16)13-17-10-18(23-26-17)15-5-3-9-21-11-15/h2-11,25H,12-13H2,1H3
• InChIKey: LWNWYYIVXQWZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}quinolin-8-ol
• IUPAC Traditional name: 2-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}quinolin-8-ol
• Synonyms: 2-({methyl[(3-pyridin-3-ylisoxazol-5-yl)methyl]amino}methyl)quinolin-8-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.316688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.319865
• LogD (pH = 7.4): 2.5673277
• Log P: 2.6746268
• Molar Refractivity: 98.5201 cm^3
• Polarizability: 40.273235 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -1.56
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5