N-(2-hydroxy-2-phenylethyl)-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 212418
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H23NO5/c1-13-16-8-10-18(24)14(2)21(16)28-22(27)17(13)9-11-20(26)23-12-19(25)15-6-4-3-5-7-15/h3-8,10,19,24-25H,9,11-12H2,1-2H3,(H,23,26)
• InChIKey: HIBBMGNMHQITIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164268328
• PubChem CID: 6235802

CALCULATED PROPERTIES

• Acid pKa: 8.221923
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7671094
• LogD (pH = 7.4): 2.7073548
• Log P: 2.767928
• Molar Refractivity: 105.3712 cm^3
• Polarizability: 40.541813 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds