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

• ChemBase ID: 211015
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C)C
• InChI: InChI=1S/C21H21NO5/c1-13(2)22-20(23)12-26-16-8-9-17-18(11-21(24)27-19(17)10-16)14-4-6-15(25-3)7-5-14/h4-11,13H,12H2,1-3H3,(H,22,23)
• InChIKey: FPOBEYUHNSWTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266925
• PubChem CID: 4837357

CALCULATED PROPERTIES

• Acid pKa: 14.444885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5693154
• LogD (pH = 7.4): 2.5693154
• Log P: 2.5693154
• Molar Refractivity: 109.9986 cm^3
• Polarizability: 38.898083 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds