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

• ChemBase ID: 389531
• Molecular Formular: C18H16N6O3S
• Molecular Mass: 396.42304
• Monoisotopic Mass: 396.1004594
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)c1oc(cc1)CSc1[nH]cnn1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N6O3S/c1-24(9-15-21-16(27-23-15)12-5-3-2-4-6-12)17(25)14-8-7-13(26-14)10-28-18-19-11-20-22-18/h2-8,11H,9-10H2,1H3,(H,19,20,22)
• InChIKey: RVOUUZOYYRMTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 113.94 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 0.63
• LOG S: -2.63

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.834157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7640212
• LogD (pH = 7.4): 1.7501549
• Log P: 1.764379
• Molar Refractivity: 117.2582 cm^3
• Polarizability: 39.20453 Å^3
• Polar Surface Area: 113.94 Å^2