N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 748407
• Molecular Formular: C17H22N6O3S
• Molecular Mass: 390.45998
• Monoisotopic Mass: 390.14740959
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1oc(cc1)CSc1[nH]cnn1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H22N6O3S/c1-4-23(8-14-20-15(26-22-14)7-11(2)3)16(24)13-6-5-12(25-13)9-27-17-18-10-19-21-17/h5-6,10-11H,4,7-9H2,1-3H3,(H,18,19,21)
• InChIKey: DOWJEUDFRMCSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.834157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6476055
• LogD (pH = 7.4): 1.6337392
• Log P: 1.6479634
• Molar Refractivity: 105.1224 cm^3
• Polarizability: 38.107235 Å^3
• Polar Surface Area: 113.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.79
• LOG S: -2.71
• Polar Surface Area: 113.94 Å^2
• Rotatable Bonds: 9