1-(5-fluoropentyl)-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 788043
• Molecular Formular: C14H17FN2O
• Molecular Mass: 248.2959832
• Monoisotopic Mass: 248.13249139
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCCCCF
• Canonical SMILES: FCCCCCn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C14H17FN2O/c1-11-14(18)17(10-6-2-5-9-15)13-8-4-3-7-12(13)16-11/h3-4,7-8H,2,5-6,9-10H2,1H3
• InChIKey: VWGXBQXFQYQNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropentyl)-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-(5-fluoropentyl)-3-methylquinoxalin-2-one
• Synonyms: 1-(5-fluoropentyl)-3-methylquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3158853
• LogD (pH = 7.4): 2.315902
• Log P: 2.3159022
• Molar Refractivity: 70.7817 cm^3
• Polarizability: 25.926826 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.82
• LOG S: -2.57
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5