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

• ChemBase ID: 216450
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)C
• InChI: InChI=1S/C21H27NO4/c1-12(2)9-10-25-18-8-7-16-14(5)17(11-19(23)22-13(3)4)21(24)26-20(16)15(18)6/h7-9,13H,10-11H2,1-6H3,(H,22,23)
• InChIKey: QMBHGXZMEGEUBL-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-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-isopropylacetamide

Database IDs

• PubChem SID: 164272360
• PubChem CID: 8016116

CALCULATED PROPERTIES

• Acid pKa: 14.675571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5097442
• LogD (pH = 7.4): 3.5097442
• Log P: 3.5097442
• Molar Refractivity: 102.963 cm^3
• Polarizability: 39.36227 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds