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

• ChemBase ID: 216586
• Molecular Formular: C23H31NO4
• Molecular Mass: 385.49654
• Monoisotopic Mass: 385.22530848
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)C
• InChI: InChI=1S/C23H31NO4/c1-14(2)9-11-24-21(25)13-19-16(5)18-7-8-20(27-12-10-15(3)4)17(6)22(18)28-23(19)26/h7-8,10,14H,9,11-13H2,1-6H3,(H,24,25)
• InChIKey: WWRXGLHSVTXBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272496
• PubChem CID: 8016205

CALCULATED PROPERTIES

• Acid pKa: 14.772673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3472795
• LogD (pH = 7.4): 4.3472795
• Log P: 4.3472795
• Molar Refractivity: 112.2178 cm^3
• Polarizability: 43.04501 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