3-amino-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 113692
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C16H14N2O3/c1-20-11-8-6-10(7-9-11)18-16(19)15-14(17)12-4-2-3-5-13(12)21-15/h2-9H,17H2,1H3,(H,18,19)
• InChIKey: SYXFMGOKBJHMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3-amino-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
• Synonyms: 3-amino-{N}-(4-methoxyphenyl)-1-benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD01578618
• PubChem SID: 162098448
• PubChem CID: 5147896

CALCULATED PROPERTIES

• Acid pKa: 10.920263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8076563
• LogD (pH = 7.4): 2.8075335
• Log P: 2.807658
• Molar Refractivity: 81.4737 cm^3
• Polarizability: 30.97668 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.187

Product Information

• Purity: 95+%