5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 226144
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c1c(occ(c1=O)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C16H17NO5/c1-20-12-5-3-11(4-6-12)7-8-17-16(19)14-9-13(18)15(21-2)10-22-14/h3-6,9-10H,7-8H2,1-2H3,(H,17,19)
• InChIKey: RTPLJTOKNKMLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: 5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-4-oxopyran-2-carboxamide

Database IDs

• PubChem SID: 164282054
• PubChem CID: 27378219

CALCULATED PROPERTIES

• Acid pKa: 14.583231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3570052
• LogD (pH = 7.4): 1.3570056
• Log P: 1.3570056
• Molar Refractivity: 82.5091 cm^3
• Polarizability: 30.907429 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds