2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

• ChemBase ID: 858652
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-23-10-9-21-18(23)14-22(2)20(26)15-24-13-17(12-19(24)25)11-16-7-5-4-6-8-16/h4-10,17H,3,11-15H2,1-2H3
• InChIKey: MZNVWACPWMUHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide
• Synonyms: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.436108
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43103996
• LogD (pH = 7.4): 0.948792
• Log P: 0.96545863
• Molar Refractivity: 100.5621 cm^3
• Polarizability: 38.600655 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.48
• LOG S: -3.05
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7