3-amino-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 115189
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1oc2c(c1N)cccc2)OC
• InChI: InChI=1S/C17H16N2O4/c1-21-10-7-8-14(22-2)12(9-10)19-17(20)16-15(18)11-5-3-4-6-13(11)23-16/h3-9H,18H2,1-2H3,(H,19,20)
• InChIKey: DGCQOBHFPBUPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3-amino-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
• Synonyms: 3-amino-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD11588897
• PubChem SID: 162100117
• PubChem CID: 28289609

CALCULATED PROPERTIES

• Acid pKa: 9.826182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6499672
• LogD (pH = 7.4): 2.648443
• Log P: 2.6499867
• Molar Refractivity: 87.9369 cm^3
• Polarizability: 33.495712 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.178

Product Information

• Purity: 95+%