1-(3-phenylpropyl)-4-[(quinoxalin-2-yl)amino]pyrrolidin-2-one

• ChemBase ID: 721951
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: C1(=O)N(CC(C1)Nc1nc2c(nc1)cccc2)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H22N4O/c26-21-13-17(15-25(21)12-6-9-16-7-2-1-3-8-16)23-20-14-22-18-10-4-5-11-19(18)24-20/h1-5,7-8,10-11,14,17H,6,9,12-13,15H2,(H,23,24)
• InChIKey: MCIKHMNKYQQVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-[(quinoxalin-2-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-(quinoxalin-2-ylamino)pyrrolidin-2-one
• Synonyms: 1-(3-phenylpropyl)-4-(quinoxalin-2-ylamino)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.64428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.066547
• LogD (pH = 7.4): 3.0676506
• Log P: 3.0676646
• Molar Refractivity: 102.0271 cm^3
• Polarizability: 40.181423 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.16
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6