2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-phenylacetamide

• ChemBase ID: 222630
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccccc1
• InChI: InChI=1S/C17H15N3O3/c21-15(18-11-6-2-1-3-7-11)10-14-17(23)19-13-9-5-4-8-12(13)16(22)20-14/h1-9,14H,10H2,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
• InChIKey: UTRNNOXDHINSHB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-phenylacetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-phenylacetamide

Database IDs

• PubChem SID: 164278540
• PubChem CID: 39378313

CALCULATED PROPERTIES

• Acid pKa: 12.01468
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9978557
• LogD (pH = 7.4): 1.9978458
• Log P: 1.9978558
• Molar Refractivity: 87.1436 cm^3
• Polarizability: 31.805923 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds