N-[3-oxo-3-(pyrrolidin-1-yl)propyl]quinoxaline-5-carboxamide

• ChemBase ID: 851465
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(c2nccnc2ccc1)C(=O)NCCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C16H18N4O2/c21-14(20-10-1-2-11-20)6-7-19-16(22)12-4-3-5-13-15(12)18-9-8-17-13/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,22)
• InChIKey: JRAOLNZGMLGVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-oxo-3-(pyrrolidin-1-yl)propyl]quinoxaline-5-carboxamide
• IUPAC Traditional name: N-[3-oxo-3-(pyrrolidin-1-yl)propyl]quinoxaline-5-carboxamide
• Synonyms: N-(3-oxo-3-pyrrolidin-1-ylpropyl)quinoxaline-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13459389
• LogD (pH = 7.4): 0.13459769
• Log P: 0.13459776
• Molar Refractivity: 81.3661 cm^3
• Polarizability: 32.262978 Å^3
• Polar Surface Area: 75.19 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: 1.34
• LOG S: -2.52
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4