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

• ChemBase ID: 222565
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCC1CCCO1
• InChI: InChI=1S/C16H19N3O4/c20-14(17-9-10-4-3-7-23-10)8-13-16(22)18-12-6-2-1-5-11(12)15(21)19-13/h1-2,5-6,10,13H,3-4,7-9H2,(H,17,20)(H,18,22)(H,19,21)/t10?,13-/m0/s1
• InChIKey: LAYFBHVJECGSIG-HQVZTVAUSA-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-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164278475
• PubChem CID: 42649037

CALCULATED PROPERTIES

• Acid pKa: 12.017911
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3988762
• LogD (pH = 7.4): 0.39886644
• Log P: 0.39887637
• Molar Refractivity: 83.8399 cm^3
• Polarizability: 31.453503 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds