3-(1H-imidazol-2-yl)-6-methoxyquinolin-2-ol

• ChemBase ID: 580498
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)c1ncc[nH]1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)c1ncc[nH]1
• InChI: InChI=1S/C13H11N3O2/c1-18-9-2-3-11-8(6-9)7-10(13(17)16-11)12-14-4-5-15-12/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: JKDIVKWJGYXSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-6-methoxyquinolin-2-ol
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-6-methoxyquinolin-2-ol
• Synonyms: 3-(1H-imidazol-2-yl)-6-methoxyquinolin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.360548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7489536
• LogD (pH = 7.4): 2.1599677
• Log P: 2.1704216
• Molar Refractivity: 76.7933 cm^3
• Polarizability: 27.158388 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.12
• LOG S: -3.62
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2