4-methyl-1-(2-oxo-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 218132
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: N1(C(=O)CN(C(=O)c2c1cccc2)C)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CN1C(=O)CN(C(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H16N2O3/c1-19-12-17(22)20(11-16(21)13-7-3-2-4-8-13)15-10-6-5-9-14(15)18(19)23/h2-10H,11-12H2,1H3
• InChIKey: NWEGEFOQKLXZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(2-oxo-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 4-methyl-1-(2-oxo-2-phenylethyl)-3H-1,4-benzodiazepine-2,5-dione

Database IDs

• PubChem SID: 164274042
• PubChem CID: 16408110

CALCULATED PROPERTIES

• Acid pKa: 16.148762
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.306566
• LogD (pH = 7.4): 1.306566
• Log P: 1.306566
• Molar Refractivity: 86.2513 cm^3
• Polarizability: 32.486233 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds