3-methyl-1-(4,4,4-trifluorobutyl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 822382
• Molecular Formular: C13H13F3N2O
• Molecular Mass: 270.2503296
• Monoisotopic Mass: 270.09799771
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCCC(F)(F)F
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)CCCC(F)(F)F
• InChI: InChI=1S/C13H13F3N2O/c1-9-12(19)18(8-4-7-13(14,15)16)11-6-3-2-5-10(11)17-9/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: IHLIIQDLBIXVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4,4,4-trifluorobutyl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-methyl-1-(4,4,4-trifluorobutyl)quinoxalin-2-one
• Synonyms: 3-methyl-1-(4,4,4-trifluorobutyl)quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.607065
• LogD (pH = 7.4): 2.6070817
• Log P: 2.607082
• Molar Refractivity: 66.7274 cm^3
• Polarizability: 23.706978 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.71
• LOG S: -2.63
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4