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

• ChemBase ID: 37777
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: n1oc(nc1CCN(C)C(=O)Nc1cccc(c1)C)c1ccc(cc1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)NC(=O)N(CCc1noc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H20N4O4/c1-13-4-3-5-16(12-13)21-20(27)24(2)11-10-17-22-18(28-23-17)14-6-8-15(9-7-14)19(25)26/h3-9,12H,10-11H2,1-2H3,(H,21,27)(H,25,26)
• InChIKey: NNWXGBOPCZTLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028282
• PubChem SID: 161001084
• PubChem CID: 25220657

CALCULATED PROPERTIES

• Acid pKa: 3.6828866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0182557
• LogD (pH = 7.4): 0.48616284
• Log P: 3.8346875
• Molar Refractivity: 116.2289 cm^3
• Polarizability: 39.12712 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false