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

• ChemBase ID: 219872
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCc2c(=O)oc3c(c2C)ccc(c3)O)ccc1OC
• InChI: InChI=1S/C22H23NO6/c1-13-16-6-5-15(24)11-19(16)29-22(26)17(13)7-9-21(25)23-12-14-4-8-18(27-2)20(10-14)28-3/h4-6,8,10-11,24H,7,9,12H2,1-3H3,(H,23,25)
• InChIKey: CFUHPXYWQJUOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275782
• PubChem CID: 6217070

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5672188
• LogD (pH = 7.4): 2.4181306
• Log P: 2.569499
• Molar Refractivity: 107.2939 cm^3
• Polarizability: 41.367912 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds