N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 326514
• Molecular Formular: C22H18FN3O2
• Molecular Mass: 375.3956232
• Monoisotopic Mass: 375.13830505
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCc1oc(cc1)c1ccc(cc1)F)c2
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C22H18FN3O2/c1-13-14(2)26-20-11-16(5-9-19(20)25-13)22(27)24-12-18-8-10-21(28-18)15-3-6-17(23)7-4-15/h3-11H,12H2,1-2H3,(H,24,27)
• InChIKey: LAHOBTRXUDTQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.1307065
• LogD (pH = 7.4): 3.1307824
• Log P: 3.1307833
• Molar Refractivity: 102.8421 cm^3
• Polarizability: 41.31266 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.577944
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 4.0
• LOG S: -5.35
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1