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

• ChemBase ID: 222410
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCc1ccccc1
• InChI: InChI=1S/C18H17N3O3/c22-16(19-11-12-6-2-1-3-7-12)10-15-18(24)20-14-9-5-4-8-13(14)17(23)21-15/h1-9,15H,10-11H2,(H,19,22)(H,20,24)(H,21,23)/t15-/m0/s1
• InChIKey: XERBEAIXLCONTD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278320
• PubChem CID: 39378066

CALCULATED PROPERTIES

• Acid pKa: 12.017911
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7047603
• LogD (pH = 7.4): 1.7047505
• Log P: 1.7047604
• Molar Refractivity: 90.1978 cm^3
• Polarizability: 33.650875 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds