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

• ChemBase ID: 216762
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)C)c(c2c(o1)cccc2)NC(=O)CC
• Canonical SMILES: CCC(=O)Nc1c(oc2c1cccc2)c1cc(=O)oc2c1cc(cc2)C(C)C
• InChI: InChI=1S/C23H21NO4/c1-4-20(25)24-22-15-7-5-6-8-18(15)28-23(22)17-12-21(26)27-19-10-9-14(13(2)3)11-16(17)19/h5-13H,4H2,1-3H3,(H,24,25)
• InChIKey: DAJLMKPPMVICRN-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}propanamide
• IUPAC Traditional name: N-[2-(6-isopropyl-2-oxochromen-4-yl)-1-benzofuran-3-yl]propanamide

Database IDs

• PubChem SID: 164272672
• PubChem CID: 8016335

CALCULATED PROPERTIES

• Acid pKa: 11.540322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4789376
• LogD (pH = 7.4): 4.478908
• Log P: 4.478938
• Molar Refractivity: 117.5006 cm^3
• Polarizability: 41.83419 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds