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

• ChemBase ID: 192592
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCCn1cncc1)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCCn2cncc2)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C20H23N3O5/c1-13(24)17-18(14-5-6-15(27-2)16(11-14)28-3)23(20(26)19(17)25)9-4-8-22-10-7-21-12-22/h5-7,10-12,18,25H,4,8-9H2,1-3H3
• InChIKey: XXUCTVWVPGWUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248502
• PubChem CID: 650769

CALCULATED PROPERTIES

• Acid pKa: 7.121202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.06280828
• LogD (pH = 7.4): -0.1964135
• Log P: -9.5854927E-4
• Molar Refractivity: 103.6267 cm^3
• Polarizability: 39.32154 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds