N-[2-methoxy-5-(2-oxo-2H-chromen-3-yl)phenyl]acetamide

• ChemBase ID: 220679
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C18H15NO4/c1-11(20)19-15-10-12(7-8-17(15)22-2)14-9-13-5-3-4-6-16(13)23-18(14)21/h3-10H,1-2H3,(H,19,20)
• InChIKey: CJNSOMFQCMRTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-(2-oxo-2H-chromen-3-yl)phenyl]acetamide
• IUPAC Traditional name: N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]acetamide

Database IDs

• PubChem SID: 164276589
• PubChem CID: 42506701

CALCULATED PROPERTIES

• Acid pKa: 12.496284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5314865
• LogD (pH = 7.4): 2.5314832
• Log P: 2.5314865
• Molar Refractivity: 87.3269 cm^3
• Polarizability: 32.755062 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds