N-(4-methoxyphenyl)-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamide

• ChemBase ID: 193253
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)Nc1ccc(cc1)OC)C)C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C22H23NO5/c1-12-13(2)22(25)28-20-14(3)19(11-10-18(12)20)27-15(4)21(24)23-16-6-8-17(26-5)9-7-16/h6-11,15H,1-5H3,(H,23,24)
• InChIKey: NADHRHMVBXDICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamide

Database IDs

• PubChem SID: 164249163
• PubChem CID: 4366242

CALCULATED PROPERTIES

• Acid pKa: 13.056301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.157433
• LogD (pH = 7.4): 4.157432
• Log P: 4.157433
• Molar Refractivity: 107.0111 cm^3
• Polarizability: 40.660034 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (3:1)
• Classification: Derivatives & analogs of Natural Compounds