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

• ChemBase ID: 113691
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C16H14N2O2/c1-10-6-8-11(9-7-10)18-16(19)15-14(17)12-4-2-3-5-13(12)20-15/h2-9H,17H2,1H3,(H,18,19)
• InChIKey: QFRZMQMTCMFJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02140267
• PubChem SID: 162098938
• PubChem CID: 1081200

CALCULATED PROPERTIES

• Acid pKa: 11.295477
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.47875
• LogD (pH = 7.4): 3.478698
• Log P: 3.4787505
• Molar Refractivity: 80.0517 cm^3
• Polarizability: 30.237135 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.529

Product Information

• Purity: 95+%