2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase ID: 497701
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: c1(nc2c(n1CCO)cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCCn1c(nc2c1cccc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H16N2O3/c20-8-7-19-14-4-2-1-3-13(14)18-17(19)12-5-6-15-16(11-12)22-10-9-21-15/h1-6,11,20H,7-10H2
• InChIKey: WZZNSKMTAGBSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-benzodiazol-1-yl]ethanol
• Synonyms: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.452861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.218163
• LogD (pH = 7.4): 2.3293436
• Log P: 2.3309808
• Molar Refractivity: 92.2165 cm^3
• Polarizability: 33.44369 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.79
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3