2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide

• ChemBase ID: 226517
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1occc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1ccco1
• InChI: InChI=1S/C17H17N3O4/c21-15(18-8-7-11-4-3-9-24-11)10-14-17(23)19-13-6-2-1-5-12(13)16(22)20-14/h1-6,9,14H,7-8,10H2,(H,18,21)(H,19,23)(H,20,22)/t14-/m1/s1
• InChIKey: PQLPHXUUNBUVKA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282427
• PubChem CID: 71753682

CALCULATED PROPERTIES

• Acid pKa: 12.017622
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.82496667
• LogD (pH = 7.4): 0.8249569
• Log P: 0.82496685
• Molar Refractivity: 87.4541 cm^3
• Polarizability: 32.41401 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds