3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 220203
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H21NO5/c1-13-17-8-5-15(23)11-19(17)27-21(25)18(13)9-10-20(24)22-12-14-3-6-16(26-2)7-4-14/h3-8,11,23H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: XBUDUCSKCQDGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164276113
• PubChem CID: 6236187

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.72489
• LogD (pH = 7.4): 2.5758018
• Log P: 2.7271702
• Molar Refractivity: 100.8307 cm^3
• Polarizability: 38.834545 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds