N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide

• ChemBase ID: 213021
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C24H27NO6/c1-14-10-20(23-15(2)16(3)24(27)31-21(23)11-14)30-13-22(26)25-9-8-17-6-7-18(28-4)19(12-17)29-5/h6-7,10-12H,8-9,13H2,1-5H3,(H,25,26)
• InChIKey: AJTBRMHOFPCWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamide

Database IDs

• PubChem SID: 164268931
• PubChem CID: 4966404

CALCULATED PROPERTIES

• Acid pKa: 14.750964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4265635
• LogD (pH = 7.4): 3.4265633
• Log P: 3.4265635
• Molar Refractivity: 116.7896 cm^3
• Polarizability: 45.04038 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds