4-(3-{2-[1-(4-fluorophenyl)-N-methylformamido]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid

• ChemBase ID: 37756
• Molecular Formular: C19H16FN3O4
• Molecular Mass: 369.3464432
• Monoisotopic Mass: 369.11248423
• SMILES: n1oc(nc1CCN(C)C(=O)c1ccc(cc1)F)c1ccc(cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(CCc1noc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H16FN3O4/c1-23(18(24)13-6-8-15(20)9-7-13)11-10-16-21-17(27-22-16)12-2-4-14(5-3-12)19(25)26/h2-9H,10-11H2,1H3,(H,25,26)
• InChIKey: RYMRDWRTIULIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[1-(4-fluorophenyl)-N-methylformamido]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid
• IUPAC Traditional name: 4-(3-{2-[1-(4-fluorophenyl)-N-methylformamido]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid
• Synonyms: 4-(3-{2-[(4-Fluorobenzoyl)(methyl)amino]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid

Database IDs

• MDL Number: MFCD12028260
• PubChem SID: 161001063
• PubChem CID: 25220635

CALCULATED PROPERTIES

• Acid pKa: 3.6829126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3834711
• LogD (pH = 7.4): -0.14862104
• Log P: 3.199903
• Molar Refractivity: 106.9428 cm^3
• Polarizability: 35.741756 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false