1-[2-(4-methoxyphenyl)ethyl]-4-[(quinoxalin-2-yl)amino]pyrrolidin-2-one

• ChemBase ID: 428231
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)CC(C1)Nc1nc2c(nc1)cccc2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-27-17-8-6-15(7-9-17)10-11-25-14-16(12-21(25)26)23-20-13-22-18-4-2-3-5-19(18)24-20/h2-9,13,16H,10-12,14H2,1H3,(H,23,24)
• InChIKey: OSBMNNGBXDYWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.644266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.464307
• LogD (pH = 7.4): 2.4654107
• Log P: 2.4654248
• Molar Refractivity: 103.8893 cm^3
• Polarizability: 40.835243 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.83
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6