N-{2-[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]-1-benzofuran-3-yl}acetamide

• ChemBase ID: 216669
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)C)c(c2c(o1)cccc2)NC(=O)C
• Canonical SMILES: O=c1oc2ccc(cc2c(c1)c1oc2c(c1NC(=O)C)cccc2)C(C)C
• InChI: InChI=1S/C22H19NO4/c1-12(2)14-8-9-19-16(10-14)17(11-20(25)26-19)22-21(23-13(3)24)15-6-4-5-7-18(15)27-22/h4-12H,1-3H3,(H,23,24)
• InChIKey: MRRQOJLYZSTPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-oxo-6-(propan-2-yl)-2H-chromen-4-yl]-1-benzofuran-3-yl}acetamide
• IUPAC Traditional name: N-[2-(6-isopropyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]acetamide

Database IDs

• PubChem SID: 164272579
• PubChem CID: 8016257

CALCULATED PROPERTIES

• Acid pKa: 11.621082
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7784019
• LogD (pH = 7.4): 3.7783775
• Log P: 3.7784023
• Molar Refractivity: 112.8737 cm^3
• Polarizability: 39.99078 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds