2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 213235
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C22H23NO5/c1-13-17-8-9-19(24)14(2)21(17)28-22(26)18(13)12-20(25)23-11-10-15-4-6-16(27-3)7-5-15/h4-9,24H,10-12H2,1-3H3,(H,23,25)
• InChIKey: NLCUPIZGQXQSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164269145
• PubChem CID: 6236098

CALCULATED PROPERTIES

• Acid pKa: 8.212785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0838485
• LogD (pH = 7.4): 3.0229123
• Log P: 3.0846841
• Molar Refractivity: 106.0259 cm^3
• Polarizability: 40.600945 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