N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}quinoxaline-5-carboxamide

• ChemBase ID: 678926
• Molecular Formular: C18H14F3N3O
• Molecular Mass: 345.3184696
• Monoisotopic Mass: 345.10889674
• SMILES: c1(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)c2nccnc2ccc1
• Canonical SMILES: CN(C(=O)c1cccc2c1nccn2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H14F3N3O/c1-24(11-12-5-2-3-7-14(12)18(19,20)21)17(25)13-6-4-8-15-16(13)23-10-9-22-15/h2-10H,11H2,1H3
• InChIKey: IGHFSMSXYMHXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}quinoxaline-5-carboxamide
• IUPAC Traditional name: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}quinoxaline-5-carboxamide
• Synonyms: N-methyl-N-[2-(trifluoromethyl)benzyl]quinoxaline-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1993887
• LogD (pH = 7.4): 3.1993923
• Log P: 3.1993923
• Molar Refractivity: 86.9085 cm^3
• Polarizability: 33.142017 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: 1.1
• LOG S: -2.66
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4