3-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 542498
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H18N4O3/c1-2-7-20-9-10(8-13(20)21)17-15(22)14-16(23)19-12-6-4-3-5-11(12)18-14/h3-6,10H,2,7-9H2,1H3,(H,17,22)(H,19,23)
• InChIKey: VEBCUMGFQLWAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: 3-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-4H-quinoxaline-2-carboxamide
• Synonyms: 3-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.985407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72825944
• LogD (pH = 7.4): 0.72815394
• Log P: 0.72826093
• Molar Refractivity: 86.8418 cm^3
• Polarizability: 31.657112 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.44
• LOG S: -1.87
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4