2-{3-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-6-yl]propanamido}benzamide

• ChemBase ID: 221300
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C)C)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCc1cc2c(C)cc(=O)oc2cc1OC(C)C
• InChI: InChI=1S/C23H24N2O5/c1-13(2)29-19-12-20-17(14(3)10-22(27)30-20)11-15(19)8-9-21(26)25-18-7-5-4-6-16(18)23(24)28/h4-7,10-13H,8-9H2,1-3H3,(H2,24,28)(H,25,26)
• InChIKey: NVXLLJUOVGADEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-6-yl]propanamido}benzamide
• IUPAC Traditional name: 2-[3-(7-isopropoxy-4-methyl-2-oxochromen-6-yl)propanamido]benzamide

Database IDs

• PubChem SID: 164277210
• PubChem CID: 42507457

CALCULATED PROPERTIES

• Acid pKa: 12.634156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.715725
• LogD (pH = 7.4): 3.7157228
• Log P: 3.7157252
• Molar Refractivity: 114.7255 cm^3
• Polarizability: 42.90109 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds