2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide

• ChemBase ID: 214659
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCCc1ccccc1
• InChI: InChI=1S/C20H19NO5/c1-12-15(11-18(24)21-8-7-13-5-3-2-4-6-13)20(25)26-17-10-14(22)9-16(23)19(12)17/h2-6,9-10,22-23H,7-8,11H2,1H3,(H,21,24)
• InChIKey: CJFIPVBLJOWHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164270569
• PubChem CID: 6236260

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4199533
• LogD (pH = 7.4): 2.1172264
• Log P: 2.4253688
• Molar Refractivity: 96.5024 cm^3
• Polarizability: 36.93062 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds