2-[2-(1H-1,3-benzodiazol-2-yl)phenoxy]ethan-1-ol

• ChemBase ID: 639710
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(nc2c([nH]1)cccc2)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N2O2/c18-9-10-19-14-8-4-1-5-11(14)15-16-12-6-2-3-7-13(12)17-15/h1-8,18H,9-10H2,(H,16,17)
• InChIKey: QLRXWKYOZMAGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.436501
• Molar Refractivity: 82.8256 cm^3
• Polarizability: 29.930925 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.176172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3504057
• LogD (pH = 7.4): 2.43523

供应商提供(Chembridge)

• Log P: 2.25
• LOG S: -2.98
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2