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

• ChemBase ID: 224560
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)C
• InChI: InChI=1S/C21H27NO4/c1-13(2)11-22-20(23)9-8-18-15(5)17-7-6-16(25-12-14(3)4)10-19(17)26-21(18)24/h6-7,10,13H,3,8-9,11-12H2,1-2,4-5H3,(H,22,23)
• InChIKey: FIDFFKJIWGDHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280470
• PubChem CID: 52905089

CALCULATED PROPERTIES

• Acid pKa: 15.300545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5251746
• LogD (pH = 7.4): 3.5251768
• Log P: 3.5251768
• Molar Refractivity: 101.4261 cm^3
• Polarizability: 39.43718 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds