1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)piperidin-4-one

• ChemBase ID: 218052
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCC(=O)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C22H25NO5/c1-14(2)13-27-17-4-5-18-15(3)19(22(26)28-20(18)12-17)6-7-21(25)23-10-8-16(24)9-11-23/h4-5,12H,1,6-11,13H2,2-3H3
• InChIKey: BKSSIEQBOUOHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273962
• PubChem CID: 16408034

CALCULATED PROPERTIES

• Acid pKa: 18.673994
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4875119
• LogD (pH = 7.4): 2.4875128
• Log P: 2.487513
• Molar Refractivity: 105.054 cm^3
• Polarizability: 40.63676 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds