3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]propanamide

• ChemBase ID: 217658
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1cc(C(O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(O)C)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H21NO5/c1-12-17-7-6-16(24)11-19(17)27-21(26)18(12)8-9-20(25)22-15-5-3-4-14(10-15)13(2)23/h3-7,10-11,13,23-24H,8-9H2,1-2H3,(H,22,25)
• InChIKey: LAYQICHXPWNBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[3-(1-hydroxyethyl)phenyl]propanamide

Database IDs

• PubChem SID: 164273568
• PubChem CID: 16407656

CALCULATED PROPERTIES

• Acid pKa: 7.7759666
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8248823
• LogD (pH = 7.4): 2.6757936
• Log P: 2.827162
• Molar Refractivity: 102.548 cm^3
• Polarizability: 38.76422 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