2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase ID: 570053
• Molecular Formular: C17H20N6O4
• Molecular Mass: 372.3785
• Monoisotopic Mass: 372.15460315
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CNC(=O)Cn1nc(n(c1=O)CC)c1ccccc1
• InChI: InChI=1S/C17H20N6O4/c1-3-22-16(12-7-5-4-6-8-12)20-23(17(22)25)10-14(24)18-9-15-19-13(11-26-2)21-27-15/h4-8H,3,9-11H2,1-2H3,(H,18,24)
• InChIKey: ALJDVROSDZRGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• Synonyms: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.115123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6504431
• LogD (pH = 7.4): 1.6504356
• Log P: 1.6504432
• Molar Refractivity: 96.8151 cm^3
• Polarizability: 35.962566 Å^3
• Polar Surface Area: 113.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.02
• LOG S: -2.35
• Polar Surface Area: 117.07 Å^2
• Rotatable Bonds: 8