4-acetyl-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-phenyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192663
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)CCCn1cncc1)O)C(=O)C
• Canonical SMILES: CC(=O)C1=C(O)C(=O)N(C1c1ccccc1)CCCn1cncc1
• InChI: InChI=1S/C18H19N3O3/c1-13(22)15-16(14-6-3-2-4-7-14)21(18(24)17(15)23)10-5-9-20-11-8-19-12-20/h2-4,6-8,11-12,16,23H,5,9-10H2,1H3
• InChIKey: OZZHCUJQRGBEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-3-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-phenyl-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-acetyl-3-hydroxy-1-[3-(imidazol-1-yl)propyl]-5-phenyl-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164248573
• PubChem CID: 3781264

CALCULATED PROPERTIES

• Acid pKa: 7.2606626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2564295
• LogD (pH = 7.4): 0.26827204
• Log P: 0.41642633
• Molar Refractivity: 90.7003 cm^3
• Polarizability: 34.24804 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds