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

• ChemBase ID: 116794
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C17H16N2O2/c1-2-11-7-9-12(10-8-11)19-17(20)16-15(18)13-5-3-4-6-14(13)21-16/h3-10H,2,18H2,1H3,(H,19,20)
• InChIKey: POIRQSAPWBLDJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588882
• PubChem SID: 162102040
• PubChem CID: 28289594

CALCULATED PROPERTIES

• Acid pKa: 11.268644
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9233186
• LogD (pH = 7.4): 3.9232633
• Log P: 3.9233193
• Molar Refractivity: 84.6527 cm^3
• Polarizability: 32.08146 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.004

Product Information

• Purity: 95+%