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

• ChemBase ID: 211691
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO6/c1-14-17-7-6-16(27-2)12-20(17)30-23(26)18(14)13-22(25)24-10-9-15-5-8-19(28-3)21(11-15)29-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,24,25)
• InChIKey: AVJFFVQNEHYERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267601
• PubChem CID: 4838904

CALCULATED PROPERTIES

• Acid pKa: 14.638536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5594857
• LogD (pH = 7.4): 2.5594857
• Log P: 2.5594857
• Molar Refractivity: 111.9302 cm^3
• Polarizability: 43.276897 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