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

• ChemBase ID: 691828
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N(Cc1nnc(o1)CC)C)CC
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Cn1nc(n(c1=O)CC)c1ccccc1)C
• InChI: InChI=1S/C18H22N6O3/c1-4-14-19-20-15(27-14)11-22(3)16(25)12-24-18(26)23(5-2)17(21-24)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: CJGJQMOACKUOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.19
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: -0.03

JChem

• Molar Refractivity: 100.0111 cm^3
• Polarizability: 36.980686 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.5267315
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8195488
• LogD (pH = 7.4): 0.8195488
• Log P: 0.8195488