2-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase ID: 363173
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1(nc2c(n1CCO)cccc2)c1cc2c(OCC2)cc1
• Canonical SMILES: OCCn1c(nc2c1cccc2)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H16N2O2/c20-9-8-19-15-4-2-1-3-14(15)18-17(19)13-5-6-16-12(11-13)7-10-21-16/h1-6,11,20H,7-10H2
• InChIKey: DIFYBLZKHBXFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.0
• LOG S: -3.81
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.5754256
• LogD (pH = 7.4): 2.6982286
• Log P: 2.7000656
• Molar Refractivity: 91.0319 cm^3
• Polarizability: 32.710896 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.452921
• H Acceptors: 3
• H Donor: 1