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

• ChemBase ID: 259520
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: N1C(CC(=O)Nc2c1cccc2)c1ccccc1
• Canonical SMILES: O=C1CC(Nc2c(N1)cccc2)c1ccccc1
• InChI: InChI=1S/C15H14N2O/c18-15-10-14(11-6-2-1-3-7-11)16-12-8-4-5-9-13(12)17-15/h1-9,14,16H,10H2,(H,17,18)
• InChIKey: BPBSKHLEGJWMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00596571
• PubChem SID: 164315430
• PubChem CID: 5156496

CALCULATED PROPERTIES

• Acid pKa: 13.830856
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4053705
• LogD (pH = 7.4): 2.4063041
• Log P: 2.4063163
• Molar Refractivity: 73.5379 cm^3
• Polarizability: 27.059828 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.014

Product Information

• Purity: 95%