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

• ChemBase ID: 115182
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C17H16N2O3/c1-2-21-12-9-7-11(8-10-12)19-17(20)16-15(18)13-5-3-4-6-14(13)22-16/h3-10H,2,18H2,1H3,(H,19,20)
• InChIKey: OLEPBDVZXUNQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588894
• PubChem SID: 162099960
• PubChem CID: 28289606

CALCULATED PROPERTIES

• Acid pKa: 10.914383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1644642
• LogD (pH = 7.4): 3.1643395
• Log P: 3.164466
• Molar Refractivity: 86.2223 cm^3
• Polarizability: 32.81955 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.528

Product Information

• Purity: 95+%