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

• ChemBase ID: 214119
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCCc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCCCc1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-13-16(21(26)27-18-11-15(23)10-17(24)20(13)18)12-19(25)22-9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-11,23-24H,5,8-9,12H2,1H3,(H,22,25)
• InChIKey: VRXDNQZTJSPNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270029
• PubChem CID: 6221902

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.864522
• LogD (pH = 7.4): 2.561795
• Log P: 2.8699374
• Molar Refractivity: 101.1034 cm^3
• Polarizability: 38.768482 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds