2-{4-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]phenoxy}ethan-1-ol

• ChemBase ID: 352630
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(cc1)OCCO)CO
• Canonical SMILES: OCCOc1ccc(cc1)n1c(CO)nc2c1cccc2
• InChI: InChI=1S/C16H16N2O3/c19-9-10-21-13-7-5-12(6-8-13)18-15-4-2-1-3-14(15)17-16(18)11-20/h1-8,19-20H,9-11H2
• InChIKey: BATXOFSCCNICDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{4-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]phenoxy}ethanol
• Synonyms: 2-{4-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]phenoxy}ethanol

CALCULATED PROPERTIES

JChem

• Log P: 1.5991819
• Molar Refractivity: 88.8605 cm^3
• Polarizability: 32.36049 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.902424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5756962
• LogD (pH = 7.4): 1.5988774

供应商提供(Chembridge)

• Log P: 1.6
• LOG S: -2.64
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2