3-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 732990
• Molecular Formular: C18H14N6O2
• Molecular Mass: 346.34276
• Monoisotopic Mass: 346.11782372
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H14N6O2/c25-17(16-18(26)23-14-7-3-2-6-13(14)22-16)20-9-12-5-1-4-8-15(12)24-11-19-10-21-24/h1-8,10-11H,9H2,(H,20,25)(H,23,26)
• InChIKey: QXHWUAUNRMARCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: 3-oxo-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-4H-quinoxaline-2-carboxamide
• Synonyms: 3-oxo-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.981054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7289562
• LogD (pH = 7.4): 1.7289457
• Log P: 1.7290548
• Molar Refractivity: 99.6168 cm^3
• Polarizability: 35.871723 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -2.6
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 4