N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 475831
• Molecular Formular: C12H11N5O3S2
• Molecular Mass: 337.37744
• Monoisotopic Mass: 337.03033124
• SMILES: n1c(onc1CNC(=O)CSc1sc(nn1)C)c1occc1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C12H11N5O3S2/c1-7-15-16-12(22-7)21-6-10(18)13-5-9-14-11(20-17-9)8-3-2-4-19-8/h2-4H,5-6H2,1H3,(H,13,18)
• InChIKey: AAWBGBMYYMAPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.661002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8028667
• LogD (pH = 7.4): 0.80284745
• Log P: 0.80286926
• Molar Refractivity: 93.2451 cm^3
• Polarizability: 30.872362 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.15
• LOG S: -2.84
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 6