3-(4-methoxyphenyl)-N-(2-oxo-2H-chromen-4-yl)propanamide

• ChemBase ID: 221879
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c1(cc(=O)oc2c1cccc2)NC(=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C19H17NO4/c1-23-14-9-6-13(7-10-14)8-11-18(21)20-16-12-19(22)24-17-5-3-2-4-15(16)17/h2-7,9-10,12H,8,11H2,1H3,(H,20,21)
• InChIKey: AULNUPHLHXZYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-(2-oxo-2H-chromen-4-yl)propanamide
• IUPAC Traditional name: 3-(4-methoxyphenyl)-N-(2-oxochromen-4-yl)propanamide

Database IDs

• PubChem SID: 164277789
• PubChem CID: 17714818

CALCULATED PROPERTIES

• Acid pKa: 13.334371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3327155
• LogD (pH = 7.4): 2.3327153
• Log P: 2.3327155
• Molar Refractivity: 90.3283 cm^3
• Polarizability: 34.53986 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds