1-methyl-2,5-diphenyl-1H-1,3-benzodiazol-4-ol

• ChemBase ID: 121888
• Molecular Formular: C20H16N2O
• Molecular Mass: 300.35384
• Monoisotopic Mass: 300.12626314
• SMILES: n1c2c(n(c1c1ccccc1)C)ccc(c2O)c1ccccc1
• Canonical SMILES: Cn1c(nc2c1ccc(c2O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16N2O/c1-22-17-13-12-16(14-8-4-2-5-9-14)19(23)18(17)21-20(22)15-10-6-3-7-11-15/h2-13,23H,1H3
• InChIKey: ZPMYHKHUAWDYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,5-diphenyl-1H-1,3-benzodiazol-4-ol
• IUPAC Traditional name: 1-methyl-2,5-diphenyl-1,3-benzodiazol-4-ol
• Synonyms: 1-methyl-2,5-diphenyl-1H-benzo[d]imidazol-4-ol

Database IDs

• PubChem SID: 162216241
• PubChem CID: 627070

CALCULATED PROPERTIES

• Acid pKa: 8.01002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.817142
• LogD (pH = 7.4): 4.751654
• Log P: 4.85161
• Molar Refractivity: 102.0839 cm^3
• Polarizability: 38.456005 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true