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

• ChemBase ID: 217750
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1cc(C(O)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1cccc(c1)C(O)C
• InChI: InChI=1S/C22H23NO5/c1-13-18-8-7-17(27-3)12-20(18)28-22(26)19(13)9-10-21(25)23-16-6-4-5-15(11-16)14(2)24/h4-8,11-12,14,24H,9-10H2,1-3H3,(H,23,25)
• InChIKey: KUJUGMQFSKRHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273660
• PubChem CID: 16407746

CALCULATED PROPERTIES

• Acid pKa: 13.984148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.973056
• LogD (pH = 7.4): 2.973056
• Log P: 2.973056
• Molar Refractivity: 107.0303 cm^3
• Polarizability: 40.67357 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds