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

• ChemBase ID: 222249
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C17H23N3O4/c1-11(2)24-9-5-8-18-15(21)10-14-17(23)19-13-7-4-3-6-12(13)16(22)20-14/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
• InChIKey: MZHFKJDYURPYLM-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-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-isopropoxypropyl)acetamide

Database IDs

• PubChem SID: 164278159
• PubChem CID: 39377848

CALCULATED PROPERTIES

• Acid pKa: 12.018053
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7666544
• LogD (pH = 7.4): 0.7666446
• Log P: 0.76665455
• Molar Refractivity: 90.6615 cm^3
• Polarizability: 33.998096 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds