3-oxo-N-[3-(pyridin-3-yl)propyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 466654
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NCCCc1cnccc1)c2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C17H18N4O2/c22-16-11-20-14-6-5-13(9-15(14)21-16)17(23)19-8-2-4-12-3-1-7-18-10-12/h1,3,5-7,9-10,20H,2,4,8,11H2,(H,19,23)(H,21,22)
• InChIKey: TYHCBHLHVZJQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[3-(pyridin-3-yl)propyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: 3-oxo-N-[3-(pyridin-3-yl)propyl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
• Synonyms: 3-oxo-N-(3-pyridin-3-ylpropyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.869348
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6069457
• LogD (pH = 7.4): 0.69807774
• Log P: 0.69941026
• Molar Refractivity: 90.3425 cm^3
• Polarizability: 32.67756 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.87
• LOG S: -0.91
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5