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

• ChemBase ID: 194712
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)Nc1cc(C(=O)C)ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H21NO5/c1-12-13(2)22(26)28-21-14(3)19(9-8-18(12)21)27-11-20(25)23-17-7-5-6-16(10-17)15(4)24/h5-10H,11H2,1-4H3,(H,23,25)
• InChIKey: FHAJZEIUPXJKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250622
• PubChem CID: 1748443

CALCULATED PROPERTIES

• Acid pKa: 12.4618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3039875
• LogD (pH = 7.4): 3.303984
• Log P: 3.3039875
• Molar Refractivity: 106.4568 cm^3
• Polarizability: 40.039074 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds