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

• ChemBase ID: 235567
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: N1(C(=O)CC(Nc2c1cccc2)C)Cc1ccccc1
• Canonical SMILES: CC1Nc2ccccc2N(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C17H18N2O/c1-13-11-17(20)19(12-14-7-3-2-4-8-14)16-10-6-5-9-15(16)18-13/h2-10,13,18H,11-12H2,1H3
• InChIKey: WFQHOGNDHHFCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196413
• PubChem SID: 164291477
• PubChem CID: 18940573

CALCULATED PROPERTIES

• Acid pKa: 19.347948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6148963
• LogD (pH = 7.4): 2.6270332
• Log P: 2.6271904
• Molar Refractivity: 81.4024 cm^3
• Polarizability: 30.749294 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%