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

• ChemBase ID: 277911
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1(C(=O)CCNc2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C1CCNc2c(N1Cc1ccccc1)cccc2
• InChI: InChI=1S/C16H16N2O/c19-16-10-11-17-14-8-4-5-9-15(14)18(16)12-13-6-2-1-3-7-13/h1-9,17H,10-12H2
• InChIKey: MGNXCDZKEQFDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982451
• PubChem SID: 164333821
• PubChem CID: 53613693

CALCULATED PROPERTIES

• Acid pKa: 19.729527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1965845
• LogD (pH = 7.4): 2.2104359
• Log P: 2.2106152
• Molar Refractivity: 76.9836 cm^3
• Polarizability: 28.904339 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.482

Product Information

• Purity: 95%