N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]acetamide

• ChemBase ID: 216787
• Molecular Formular: C20H15NO4
• Molecular Mass: 333.3374
• Monoisotopic Mass: 333.10010797
• SMILES: c1(c(c2c(o1)cccc2)NC(=O)C)c1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2c1oc2c(c1NC(=O)C)cccc2
• InChI: InChI=1S/C20H15NO4/c1-11-7-8-13-15(10-18(23)24-17(13)9-11)20-19(21-12(2)22)14-5-3-4-6-16(14)25-20/h3-10H,1-2H3,(H,21,22)
• InChIKey: WBJUGANEXONTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-methyl-2-oxo-2H-chromen-4-yl)-1-benzofuran-3-yl]acetamide
• IUPAC Traditional name: N-[2-(7-methyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]acetamide

Database IDs

• PubChem SID: 164272697
• PubChem CID: 8016353

CALCULATED PROPERTIES

• Acid pKa: 11.621276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0468142
• LogD (pH = 7.4): 3.0467896
• Log P: 3.0468144
• Molar Refractivity: 103.7241 cm^3
• Polarizability: 36.306896 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds