5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 116549
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: N1C(c2c(NC(=O)C1)cccc2)c1ccccc1
• Canonical SMILES: O=C1CNC(c2c(N1)cccc2)c1ccccc1
• InChI: InChI=1S/C15H14N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9,15-16H,10H2,(H,17,18)
• InChIKey: SREVNOABLVPRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
• Synonyms: 5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD16653048
• PubChem SID: 162101937
• PubChem CID: 2755915

CALCULATED PROPERTIES

• Acid pKa: 13.016377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3817334
• LogD (pH = 7.4): 2.2207572
• Log P: 2.2548742
• Molar Refractivity: 71.8927 cm^3
• Polarizability: 27.44916 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.407

Product Information

• Purity: 95+%