6-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)quinoxaline

• ChemBase ID: 606373
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C(=O)(N1C(C=CC1)CCCC)c1cc2nccnc2cc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C17H19N3O/c1-2-3-5-14-6-4-11-20(14)17(21)13-7-8-15-16(12-13)19-10-9-18-15/h4,6-10,12,14H,2-3,5,11H2,1H3
• InChIKey: HEZHEXVTUSNHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)quinoxaline
• IUPAC Traditional name: 6-(2-butyl-2,5-dihydropyrrole-1-carbonyl)quinoxaline
• Synonyms: 6-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.780979
• LogD (pH = 7.4): 2.780996
• Log P: 2.7809963
• Molar Refractivity: 82.8166 cm^3
• Polarizability: 32.67043 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -2.88
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4