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

• ChemBase ID: 220444
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C22H23NO5/c1-14-18-8-5-16(24)13-20(18)28-22(26)19(14)9-10-21(25)23-12-11-15-3-6-17(27-2)7-4-15/h3-8,13,24H,9-12H2,1-2H3,(H,23,25)
• InChIKey: COIJMQUSCWNHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276354
• PubChem CID: 6235887

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.013551
• LogD (pH = 7.4): 2.864463
• Log P: 3.0158315
• Molar Refractivity: 105.5857 cm^3
• Polarizability: 40.675175 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds