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

• ChemBase ID: 225536
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H31NO5/c1-15(2)14-28-18-6-7-19-16(3)20(23(27)30-21(19)12-18)8-9-22(26)25-17-10-11-29-24(4,5)13-17/h6-7,12,17H,1,8-11,13-14H2,2-5H3,(H,25,26)
• InChIKey: KUEGNVFMYXBAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281446
• PubChem CID: 56763724

CALCULATED PROPERTIES

• Acid pKa: 15.192723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9392083
• LogD (pH = 7.4): 2.9392114
• Log P: 2.9392114
• Molar Refractivity: 115.2144 cm^3
• Polarizability: 44.9306 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