1-[5-(quinolin-8-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol

• ChemBase ID: 335268
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: n1c([nH]c2c1cc(c1c3ncccc3ccc1)cc2)C(O)C
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)c1cccc2c1nccc2)O
• InChI: InChI=1S/C18H15N3O/c1-11(22)18-20-15-8-7-13(10-16(15)21-18)14-6-2-4-12-5-3-9-19-17(12)14/h2-11,22H,1H3,(H,20,21)
• InChIKey: AWSHEGAPPCRVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(quinolin-8-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol
• IUPAC Traditional name: 1-[5-(quinolin-8-yl)-1H-1,3-benzodiazol-2-yl]ethanol
• Synonyms: 1-(5-quinolin-8-yl-1H-benzimidazol-2-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8801894
• LogD (pH = 7.4): 2.9380817
• Log P: 2.9389648
• Molar Refractivity: 84.6628 cm^3
• Polarizability: 36.70684 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.65
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2