3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase ID: 217609
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCc2c(=O)oc3c(c2C)ccc(c3)O)cc(c1OC)OC
• InChI: InChI=1S/C22H23NO7/c1-12-15-6-5-14(24)11-17(15)30-22(26)16(12)7-8-20(25)23-13-9-18(27-2)21(29-4)19(10-13)28-3/h5-6,9-11,24H,7-8H2,1-4H3,(H,23,25)
• InChIKey: JNCHYSKLMOZNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164273519
• PubChem CID: 16407607

CALCULATED PROPERTIES

• Acid pKa: 7.7759666
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7026432
• LogD (pH = 7.4): 2.5535545
• Log P: 2.7049232
• Molar Refractivity: 110.7029 cm^3
• Polarizability: 42.06418 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds