[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,3-benzodiazol-2-yl]methanol

• ChemBase ID: 579578
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: n1c([nH]c2c1cc(c1cc3c(OCCO3)cc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H14N2O3/c19-9-16-17-12-3-1-10(7-13(12)18-16)11-2-4-14-15(8-11)21-6-5-20-14/h1-4,7-8,19H,5-6,9H2,(H,17,18)
• InChIKey: OBLHYQNJWIXGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,3-benzodiazol-2-yl]methanol
• Synonyms: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.176461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6671472
• LogD (pH = 7.4): 1.7248224
• Log P: 1.7256786
• Molar Refractivity: 77.205 cm^3
• Polarizability: 32.372993 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.26
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 2