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

• ChemBase ID: 214047
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)c(OC)cc(c3)C)ccc1OC
• InChI: InChI=1S/C23H25NO6/c1-13-8-19(29-5)22-14(2)16(23(26)30-20(22)9-13)11-21(25)24-12-15-6-7-17(27-3)18(10-15)28-4/h6-10H,11-12H2,1-5H3,(H,24,25)
• InChIKey: LRECMRHVYDJGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269957
• PubChem CID: 4869368

CALCULATED PROPERTIES

• Acid pKa: 14.55006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7842457
• LogD (pH = 7.4): 2.7842457
• Log P: 2.7842457
• Molar Refractivity: 112.2164 cm^3
• Polarizability: 43.201427 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds