2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 187508
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N)C)Cc1ccccc1
• Canonical SMILES: NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C20H19NO4/c1-12-15-8-9-17(24-11-18(21)22)13(2)19(15)25-20(23)16(12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H2,21,22)
• InChIKey: XHQNCCWZUZGTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243418
• PubChem CID: 744827

CALCULATED PROPERTIES

• Acid pKa: 15.090782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0834682
• LogD (pH = 7.4): 3.0834682
• Log P: 3.0834682
• Molar Refractivity: 94.2949 cm^3
• Polarizability: 36.306683 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds