2-{[4-(4-methoxyphenyl)-7-methyl-2-oxo-2H-chromen-5-yl]oxy}-N,N-dimethylacetamide

• ChemBase ID: 192283
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N(C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1c(OCC(=O)N(C)C)cc(c2)C
• InChI: InChI=1S/C21H21NO5/c1-13-9-17(26-12-19(23)22(2)3)21-16(11-20(24)27-18(21)10-13)14-5-7-15(25-4)8-6-14/h5-11H,12H2,1-4H3
• InChIKey: PDEAJNBOHLTSQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-7-methyl-2-oxo-2H-chromen-5-yl]oxy}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-7-methyl-2-oxochromen-5-yl]oxy}-N,N-dimethylacetamide

Database IDs

• PubChem SID: 164248193
• PubChem CID: 1776407

CALCULATED PROPERTIES

• Acid pKa: 16.647915
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5330298
• LogD (pH = 7.4): 2.5330298
• Log P: 2.5330298
• Molar Refractivity: 110.7691 cm^3
• Polarizability: 38.823944 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds