4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 76682
• Molecular Formular: C13H16N4O4
• Molecular Mass: 292.29054
• Monoisotopic Mass: 292.11715501
• SMILES: n1c(c(no1)N)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2nonc2N)ccc1OC
• InChI: InChI=1S/C13H16N4O4/c1-19-9-4-3-8(7-10(9)20-2)5-6-15-13(18)11-12(14)17-21-16-11/h3-4,7H,5-6H2,1-2H3,(H2,14,17)(H,15,18)
• InChIKey: MOHCMZUBRWEQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-oxadiazole-3-carboxamide

Database IDs

• MDL Number: MFCD02647191
• PubChem SID: 162041586
• PubChem CID: 686269

CALCULATED PROPERTIES

• Acid pKa: 11.365699
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1355807
• LogD (pH = 7.4): 1.1355395
• Log P: 1.1355811
• Molar Refractivity: 77.3396 cm^3
• Polarizability: 27.8588 Å^3
• Polar Surface Area: 112.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant