2,6-dihydroxy-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase ID: 573639
• Molecular Formular: C15H13N3O4S
• Molecular Mass: 331.34642
• Monoisotopic Mass: 331.06267691
• SMILES: n1c(noc1CNC(=O)c1c(O)cccc1O)Cc1sccc1
• Canonical SMILES: O=C(c1c(O)cccc1O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C15H13N3O4S/c19-10-4-1-5-11(20)14(10)15(21)16-8-13-17-12(18-22-13)7-9-3-2-6-23-9/h1-6,19-20H,7-8H2,(H,16,21)
• InChIKey: YASKBQMLLOUXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• Synonyms: 2,6-dihydroxy-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.035221
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6681774
• LogD (pH = 7.4): 3.5784993
• Log P: 3.6694365
• Molar Refractivity: 84.7868 cm^3
• Polarizability: 31.067873 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.71
• LOG S: -3.35
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 5