2-{[3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase ID: 223789
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)N)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OCC(=O)N
• InChI: InChI=1S/C18H15NO5/c1-22-13-5-2-11(3-6-13)15-8-12-4-7-14(23-10-17(19)20)9-16(12)24-18(15)21/h2-9H,10H2,1H3,(H2,19,20)
• InChIKey: QRGBWONYEUCQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC Traditional name: 2-{[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164279699
• PubChem CID: 1424932

CALCULATED PROPERTIES

• Acid pKa: 14.852999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8071456
• LogD (pH = 7.4): 1.8071456
• Log P: 1.8071456
• Molar Refractivity: 86.8339 cm^3
• Polarizability: 33.45812 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds