N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 211069
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)ccc(c3C)O)ccc1OC
• InChI: InChI=1S/C23H25NO6/c1-13-16-6-7-18(25)14(2)22(16)30-23(27)17(13)12-21(26)24-10-9-15-5-8-19(28-3)20(11-15)29-4/h5-8,11,25H,9-10,12H2,1-4H3,(H,24,26)
• InChIKey: KRTHPMQDKOHITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164266979
• PubChem CID: 6217000

CALCULATED PROPERTIES

• Acid pKa: 8.212785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9261773
• LogD (pH = 7.4): 2.8652408
• Log P: 2.927013
• Molar Refractivity: 112.4891 cm^3
• Polarizability: 43.13292 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds