2-{3-[5-(2-hydroxypropan-2-yl)-1H-1,3-benzodiazol-1-yl]phenyl}benzonitrile

• ChemBase ID: 128672
• Molecular Formular: C23H19N3O
• Molecular Mass: 353.41646
• Monoisotopic Mass: 353.15281224
• SMILES: N#Cc1ccccc1c1cccc(c1)n1cnc2cc(ccc12)C(C)(C)O
• Canonical SMILES: N#Cc1ccccc1c1cccc(c1)n1cnc2c1ccc(c2)C(O)(C)C
• InChI: InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3
• InChIKey: HLKYSQGBIIIQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[5-(2-hydroxypropan-2-yl)-1H-1,3-benzodiazol-1-yl]phenyl}benzonitrile
• IUPAC Traditional name: 2-{3-[5-(2-hydroxypropan-2-yl)-1,3-benzodiazol-1-yl]phenyl}benzonitrile
• Synonyms: NS-11394

Database IDs

• CAS Number: 951650-22-9
• PubChem SID: 162222979
• PubChem CID: 16747643
• Wikipedia Title: NS-11394

CALCULATED PROPERTIES

• Acid pKa: 14.459772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7521653
• LogD (pH = 7.4): 3.9075325
• Log P: 3.91
• Molar Refractivity: 116.6928 cm^3
• Polarizability: 44.01456 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true