N-[2-(2-methoxyphenyl)-4-oxo-4H-chromen-6-yl]acetamide

• ChemBase ID: 221251
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)NC(=O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cc(=O)c2c(o1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C18H15NO4/c1-11(20)19-12-7-8-17-14(9-12)15(21)10-18(23-17)13-5-3-4-6-16(13)22-2/h3-10H,1-2H3,(H,19,20)
• InChIKey: LBIGXECDDWLJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)-4-oxo-4H-chromen-6-yl]acetamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)-4-oxochromen-6-yl]acetamide

Database IDs

• PubChem SID: 164277161
• PubChem CID: 16825910

CALCULATED PROPERTIES

• Acid pKa: 14.336337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0474243
• LogD (pH = 7.4): 2.047424
• Log P: 2.0474243
• Molar Refractivity: 88.2974 cm^3
• Polarizability: 32.666756 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