N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 195456
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCc1cc(c(cc1)OC)OC)cc2)c1ccccc1
• Canonical SMILES: COc1cc(CCNC(=O)COc2ccc3c(c2)oc(=O)cc3c2ccccc2)ccc1OC
• InChI: InChI=1S/C27H25NO6/c1-31-23-11-8-18(14-25(23)32-2)12-13-28-26(29)17-33-20-9-10-21-22(19-6-4-3-5-7-19)16-27(30)34-24(21)15-20/h3-11,14-16H,12-13,17H2,1-2H3,(H,28,29)
• InChIKey: SHSKRKZPWOUJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164251366
• PubChem CID: 1749012

CALCULATED PROPERTIES

• Acid pKa: 14.4893055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6513956
• LogD (pH = 7.4): 3.6513956
• Log P: 3.6513956
• Molar Refractivity: 136.662 cm^3
• Polarizability: 49.164932 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds