2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide

• ChemBase ID: 214561
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C20H18N2O5/c1-10-12-7-8-16(23)11(2)18(12)27-20(26)14(10)9-17(24)22-15-6-4-3-5-13(15)19(21)25/h3-8,23H,9H2,1-2H3,(H2,21,25)(H,22,24)
• InChIKey: PSVVRKOBJJTNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide
• IUPAC Traditional name: 2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164270471
• PubChem CID: 6236238

CALCULATED PROPERTIES

• Acid pKa: 8.211926
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7465925
• LogD (pH = 7.4): 2.6855268
• Log P: 2.7474298
• Molar Refractivity: 100.8319 cm^3
• Polarizability: 37.252552 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds