1-[(2-methoxyphenyl)methyl]-4-[5-(pyridin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 436048
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1([nH]c(cn1)c1cnccc1)C1CN(C(=O)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CC1=O)c1ncc([nH]1)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c1-26-18-7-3-2-5-15(18)12-24-13-16(9-19(24)25)20-22-11-17(23-20)14-6-4-8-21-10-14/h2-8,10-11,16H,9,12-13H2,1H3,(H,22,23)
• InChIKey: MXEIROFJZOPERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-4-[5-(pyridin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-4-[4-(pyridin-3-yl)-3H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 1-(2-methoxybenzyl)-4-[5-(3-pyridinyl)-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.490702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64686626
• LogD (pH = 7.4): 1.126913
• Log P: 1.1402609
• Molar Refractivity: 97.9829 cm^3
• Polarizability: 38.987392 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -3.41
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5