[5-(8-methoxyquinolin-5-yl)-1H-1,3-benzodiazol-2-yl]methanol

• ChemBase ID: 722524
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: n1c([nH]c2c1cc(c1c3c(nccc3)c(cc1)OC)cc2)CO
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C18H15N3O2/c1-23-16-7-5-12(13-3-2-8-19-18(13)16)11-4-6-14-15(9-11)21-17(10-22)20-14/h2-9,22H,10H2,1H3,(H,20,21)
• InChIKey: SAZUFSWOKKDGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(8-methoxyquinolin-5-yl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [5-(8-methoxyquinolin-5-yl)-1H-1,3-benzodiazol-2-yl]methanol
• Synonyms: [5-(8-methoxyquinolin-5-yl)-1H-benzimidazol-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.138695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1542106
• LogD (pH = 7.4): 2.2116718
• Log P: 2.2125294
• Molar Refractivity: 86.6321 cm^3
• Polarizability: 37.305725 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -4.75
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3