N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase ID: 582474
• Molecular Formular: C18H22N6O2S
• Molecular Mass: 386.47128
• Monoisotopic Mass: 386.15249497
• SMILES: n1(c(nnc1C)SCCNC(=O)CCc1nc2c(nc1O)cccc2)CC
• Canonical SMILES: CCn1c(SCCNC(=O)CCc2nc3ccccc3nc2O)nnc1C
• InChI: InChI=1S/C18H22N6O2S/c1-3-24-12(2)22-23-18(24)27-11-10-19-16(25)9-8-15-17(26)21-14-7-5-4-6-13(14)20-15/h4-7H,3,8-11H2,1-2H3,(H,19,25)(H,21,26)
• InChIKey: KFVYOGZWWCNSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(3-hydroxyquinoxalin-2-yl)propanamide
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-(3-hydroxy-2-quinoxalinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4415995
• LogD (pH = 7.4): 1.4419624
• Log P: 1.4420666
• Molar Refractivity: 105.7299 cm^3
• Polarizability: 41.048744 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.05
• LOG S: -3.77
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 8