3-amino-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 115188
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)NC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C17H16N2O2/c1-10-7-8-12(9-11(10)2)19-17(20)16-15(18)13-5-3-4-6-14(13)21-16/h3-9H,18H2,1-2H3,(H,19,20)
• InChIKey: DKJPRSLYWQQQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588878
• PubChem SID: 162099983
• PubChem CID: 28289590

CALCULATED PROPERTIES

• Acid pKa: 11.558389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9921715
• LogD (pH = 7.4): 3.9921434
• Log P: 3.992172
• Molar Refractivity: 85.0929 cm^3
• Polarizability: 32.00311 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.862

Product Information

• Purity: 95+%