2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 218136
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)ccc(c3)OCC(=C)C)cc(c1OC)OC
• InChI: InChI=1S/C25H27NO7/c1-14(2)13-32-17-7-8-18-15(3)19(25(28)33-20(18)11-17)12-23(27)26-16-9-21(29-4)24(31-6)22(10-16)30-5/h7-11H,1,12-13H2,2-6H3,(H,26,27)
• InChIKey: IIHNKVXUDCNTJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164274046
• PubChem CID: 16408114

CALCULATED PROPERTIES

• Acid pKa: 10.951776
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.380858
• LogD (pH = 7.4): 3.3807378
• Log P: 3.3808596
• Molar Refractivity: 124.0289 cm^3
• Polarizability: 47.393093 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds