[1-(3-phenoxypropyl)-1H-1,3-benzodiazol-2-yl]methanol

• ChemBase ID: 311748
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: n1c(n(c2c1cccc2)CCCOc1ccccc1)CO
• Canonical SMILES: OCc1nc2c(n1CCCOc1ccccc1)cccc2
• InChI: InChI=1S/C17H18N2O2/c20-13-17-18-15-9-4-5-10-16(15)19(17)11-6-12-21-14-7-2-1-3-8-14/h1-5,7-10,20H,6,11-13H2
• InChIKey: GDGAVKMCOIIVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-phenoxypropyl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC Traditional name: [1-(3-phenoxypropyl)-1,3-benzodiazol-2-yl]methanol
• Synonyms: [1-(3-phenoxypropyl)-1H-benzimidazol-2-yl]methanol

Database IDs

• CAS Number: 431909-12-5
• MDL Number: MFCD03130284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4426858
• LogD (pH = 7.4): 2.4923317
• Log P: 2.493006
• Molar Refractivity: 81.4257 cm^3
• Polarizability: 32.8413 Å^3
• Polar Surface Area: 47.28 Å^2