N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-4-oxo-4H-pyran-2-carboxamide

• ChemBase ID: 223402
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1c(occ(c1=O)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2occ(c(=O)c2)OC)ccc1OC
• InChI: InChI=1S/C17H19NO6/c1-21-13-5-4-11(8-14(13)22-2)6-7-18-17(20)15-9-12(19)16(23-3)10-24-15/h4-5,8-10H,6-7H2,1-3H3,(H,18,20)
• InChIKey: ZVUJEENVXQANNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-4-oxo-4H-pyran-2-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-4-oxopyran-2-carboxamide

Database IDs

• PubChem SID: 164279312
• PubChem CID: 27378218

CALCULATED PROPERTIES

• Acid pKa: 14.443403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1993339
• LogD (pH = 7.4): 1.1993343
• Log P: 1.1993344
• Molar Refractivity: 88.9723 cm^3
• Polarizability: 33.451187 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds