7-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 521293
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1c([nH]nc1C1CCOCC1)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C15H17N5O2/c21-13-8-16-11-2-1-10(7-12(11)17-13)15-18-14(19-20-15)9-3-5-22-6-4-9/h1-2,7,9,16H,3-6,8H2,(H,17,21)(H,18,19,20)
• InChIKey: BELKCHXDRMDQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 7-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 7-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4613905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1072886
• LogD (pH = 7.4): 1.0727605
• Log P: 1.1078597
• Molar Refractivity: 95.8939 cm^3
• Polarizability: 30.919313 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.75
• LOG S: -2.02
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 2