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

• ChemBase ID: 194455
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)Nc1ccc(cc1)CC)C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H23NO4/c1-5-16-6-8-17(9-7-16)23-20(24)12-26-19-11-10-18-13(2)14(3)22(25)27-21(18)15(19)4/h6-11H,5,12H2,1-4H3,(H,23,24)
• InChIKey: XSPQHEVHTHXXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250365
• PubChem CID: 1747991

CALCULATED PROPERTIES

• Acid pKa: 12.660128
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.70433
• LogD (pH = 7.4): 4.7043276
• Log P: 4.70433
• Molar Refractivity: 105.6962 cm^3
• Polarizability: 39.89976 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (4:1)
• Classification: Derivatives & analogs of Natural Compounds