2-{2-[(2-hydroxyethyl)amino]-1H-1,3-benzodiazol-1-yl}-1-phenylethan-1-one

• ChemBase ID: 310850
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1(c(nc2c1cccc2)NCCO)CC(=O)c1ccccc1
• Canonical SMILES: OCCNc1nc2c(n1CC(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C17H17N3O2/c21-11-10-18-17-19-14-8-4-5-9-15(14)20(17)12-16(22)13-6-2-1-3-7-13/h1-9,21H,10-12H2,(H,18,19)
• InChIKey: LRTBJZKSMYYSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-hydroxyethyl)amino]-1H-1,3-benzodiazol-1-yl}-1-phenylethan-1-one
• IUPAC Traditional name: 2-{2-[(2-hydroxyethyl)amino]-1,3-benzodiazol-1-yl}-1-phenylethanone
• Synonyms: 2-{2-[(2-hydroxyethyl)amino]-1H-benzimidazol-1-yl}-1-phenylethanone

Database IDs

• CAS Number: 154055-44-4
• MDL Number: MFCD01136051

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1441478
• LogD (pH = 7.4): 2.1029463
• Log P: 2.1823285
• Molar Refractivity: 85.7263 cm^3
• Polarizability: 33.414673 Å^3
• Polar Surface Area: 67.15 Å^2