2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2,2-dimethyloxan-4-yl)acetamide

• ChemBase ID: 225497
• Molecular Formular: C24H31NO5
• Molecular Mass: 413.50664
• Monoisotopic Mass: 413.2202231
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H31NO5/c1-14(2)13-28-20-8-7-18-15(3)19(23(27)30-22(18)16(20)4)11-21(26)25-17-9-10-29-24(5,6)12-17/h7-8,17H,1,9-13H2,2-6H3,(H,25,26)
• InChIKey: BVPHKFAPAMLUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2,2-dimethyloxan-4-yl)acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2,2-dimethyloxan-4-yl)acetamide

Database IDs

• PubChem SID: 164281407
• PubChem CID: 56763690

CALCULATED PROPERTIES

• Acid pKa: 14.690466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.008064
• LogD (pH = 7.4): 3.008064
• Log P: 3.008064
• Molar Refractivity: 115.6546 cm^3
• Polarizability: 44.856228 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds