4-(3-{2-[N-methyl-1-(4-methylphenyl)formamido]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid

• ChemBase ID: 37794
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1oc(nc1CCN(C)C(=O)c1ccc(cc1)C)c1ccc(cc1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(CCc1noc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H19N3O4/c1-13-3-5-15(6-4-13)19(24)23(2)12-11-17-21-18(27-22-17)14-7-9-16(10-8-14)20(25)26/h3-10H,11-12H2,1-2H3,(H,25,26)
• InChIKey: MBKINFVRLFWZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[N-methyl-1-(4-methylphenyl)formamido]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid
• IUPAC Traditional name: 4-(3-{2-[N-methyl-1-(4-methylphenyl)formamido]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid
• Synonyms: 4-(3-{2-[Methyl(4-methylbenzoyl)amino]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid

Database IDs

• MDL Number: MFCD12028299
• PubChem SID: 161001101
• PubChem CID: 25220674

CALCULATED PROPERTIES

• Acid pKa: 3.6829138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7363073
• LogD (pH = 7.4): 0.20421517
• Log P: 3.5527394
• Molar Refractivity: 111.7676 cm^3
• Polarizability: 37.77793 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