3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 313136
• Molecular Formular: C22H15Br2N3O4
• Molecular Mass: 545.1802
• Monoisotopic Mass: 542.94292998
• SMILES: c1ccc(cc1)Oc1ccc(cc1)CNC(=O)c1onc(n1)c1cc(c(c(c1)Br)O)Br
• Canonical SMILES: O=C(c1onc(n1)c1cc(Br)c(c(c1)Br)O)NCc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)
• InChIKey: DSFNLJXHXBIKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
• Synonyms: IOWH 032

Database IDs

• CAS Number: 1191252-49-9

CALCULATED PROPERTIES

• Acid pKa: 5.808492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.829444
• LogD (pH = 7.4): 4.476681
• Log P: 6.0019975
• Molar Refractivity: 133.6174 cm^3
• Polarizability: 46.6412 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: CFTR

Product Information

• Salt Data: Free Base