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

• ChemBase ID: 496873
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: N1(C(=O)CC(c2[nH]c(cn2)c2cnccc2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)c1ncc([nH]1)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-25-17-7-3-2-6-16(17)23-12-14(9-18(23)24)19-21-11-15(22-19)13-5-4-8-20-10-13/h2-8,10-11,14H,9,12H2,1H3,(H,21,22)
• InChIKey: WMPXFFRTFFQBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.490374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5805183
• LogD (pH = 7.4): 1.0604074
• Log P: 1.0737462
• Molar Refractivity: 93.1479 cm^3
• Polarizability: 37.135498 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.06
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4