2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-phenylethyl)acetamide

• ChemBase ID: 214281
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NC(c1ccccc1)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C22H23NO5/c1-13-16-10-11-18(26-3)21(27-4)20(16)28-22(25)17(13)12-19(24)23-14(2)15-8-6-5-7-9-15/h5-11,14H,12H2,1-4H3,(H,23,24)
• InChIKey: HLAQNXNYDVNCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-phenylethyl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1-phenylethyl)acetamide

Database IDs

• PubChem SID: 164270191
• PubChem CID: 4869775

CALCULATED PROPERTIES

• Acid pKa: 14.518129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8450706
• LogD (pH = 7.4): 2.8450706
• Log P: 2.8450706
• Molar Refractivity: 105.1308 cm^3
• Polarizability: 40.74797 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds