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

• ChemBase ID: 216588
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCc1cnccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H22N2O4/c1-14(2)13-27-17-6-7-18-15(3)19(22(26)28-20(18)9-17)10-21(25)24-12-16-5-4-8-23-11-16/h4-9,11H,1,10,12-13H2,2-3H3,(H,24,25)
• InChIKey: MCAKRKVLRHBAHF-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-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164272498
• PubChem CID: 8016208

CALCULATED PROPERTIES

• Acid pKa: 14.439579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2705665
• LogD (pH = 7.4): 2.3420918
• Log P: 2.3431056
• Molar Refractivity: 105.5366 cm^3
• Polarizability: 40.765057 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds