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

• ChemBase ID: 213200
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(C)C
• InChI: InChI=1S/C22H23NO5/c1-14(2)12-23-21(24)13-27-17-8-9-18-19(11-22(25)28-20(18)10-17)15-4-6-16(26-3)7-5-15/h4-11,14H,12-13H2,1-3H3,(H,23,24)
• InChIKey: VKWKMHJBXBJHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269110
• PubChem CID: 4966791

CALCULATED PROPERTIES

• Acid pKa: 14.612292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0402355
• LogD (pH = 7.4): 3.0402355
• Log P: 3.0402355
• Molar Refractivity: 114.5754 cm^3
• Polarizability: 40.7369 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds