1-[(4-fluorophenyl)methyl]-4-[(quinoxalin-2-yl)amino]pyrrolidin-2-one

• ChemBase ID: 697333
• Molecular Formular: C19H17FN4O
• Molecular Mass: 336.3628832
• Monoisotopic Mass: 336.1386394
• SMILES: N1(C(=O)CC(C1)Nc1nc2c(nc1)cccc2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H17FN4O/c20-14-7-5-13(6-8-14)11-24-12-15(9-19(24)25)22-18-10-21-16-3-1-2-4-17(16)23-18/h1-8,10,15H,9,11-12H2,(H,22,23)
• InChIKey: PDGDRBVWIOHQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-[(quinoxalin-2-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-(quinoxalin-2-ylamino)pyrrolidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-4-(quinoxalin-2-ylamino)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.643463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.476019
• LogD (pH = 7.4): 2.4771228
• Log P: 2.4771369
• Molar Refractivity: 92.8875 cm^3
• Polarizability: 36.11559 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.33
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4