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

• ChemBase ID: 214220
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)c(O)cc(c3)C)ccc1OC
• InChI: InChI=1S/C23H25NO6/c1-13-9-17(25)22-14(2)16(23(27)30-20(22)10-13)12-21(26)24-8-7-15-5-6-18(28-3)19(11-15)29-4/h5-6,9-11,25H,7-8,12H2,1-4H3,(H,24,26)
• InChIKey: KGABEXLNBIUMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270130
• PubChem CID: 6221923

CALCULATED PROPERTIES

• Acid pKa: 7.661308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.924047
• LogD (pH = 7.4): 2.7388003
• Log P: 2.927013
• Molar Refractivity: 112.4891 cm^3
• Polarizability: 43.132996 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