N-[(1S)-1-[3-(oxan-4-yl)-1-(quinoxalin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide

• ChemBase ID: 513965
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(nc(n1)C1CCOCC1)[C@@H](NC(=O)C)C)c1nc2c(nc1)cccc2
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1c1cnc2c(n1)cccc2)C1CCOCC1)C
• InChI: InChI=1S/C19H22N6O2/c1-12(21-13(2)26)19-23-18(14-7-9-27-10-8-14)24-25(19)17-11-20-15-5-3-4-6-16(15)22-17/h3-6,11-12,14H,7-10H2,1-2H3,(H,21,26)/t12-/m0/s1
• InChIKey: BSLRJDTYPWAQFE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-[3-(oxan-4-yl)-1-(quinoxalin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
• IUPAC Traditional name: N-[(1S)-1-[5-(oxan-4-yl)-2-(quinoxalin-2-yl)-1,2,4-triazol-3-yl]ethyl]acetamide
• Synonyms: N-{(1S)-1-[1-quinoxalin-2-yl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.00062
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.775249
• LogD (pH = 7.4): 1.7752724
• Log P: 1.7752737
• Molar Refractivity: 100.4129 cm^3
• Polarizability: 39.24758 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -3.43
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 4