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

• ChemBase ID: 37799
• Molecular Formular: C20H20N4O5
• Molecular Mass: 396.3966
• Monoisotopic Mass: 396.14336976
• SMILES: n1oc(nc1CCN(C)C(=O)Nc1ccccc1OC)c1ccc(cc1)C(=O)O
• Canonical SMILES: COc1ccccc1NC(=O)N(CCc1noc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H20N4O5/c1-24(20(27)21-15-5-3-4-6-16(15)28-2)12-11-17-22-18(29-23-17)13-7-9-14(10-8-13)19(25)26/h3-10H,11-12H2,1-2H3,(H,21,27)(H,25,26)
• InChIKey: HLHCEIFHTZNKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028305
• PubChem SID: 161001106
• PubChem CID: 25220680

CALCULATED PROPERTIES

• Acid pKa: 3.6828866
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3223646
• LogD (pH = 7.4): -0.2097411
• Log P: 3.1387963
• Molar Refractivity: 117.6509 cm^3
• Polarizability: 39.908512 Å^3
• Polar Surface Area: 117.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false