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

• ChemBase ID: 216495
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C21H27NO5/c1-13(2)8-10-26-18-7-6-16-14(3)17(12-19(23)22-9-11-25-5)21(24)27-20(16)15(18)4/h6-8H,9-12H2,1-5H3,(H,22,23)
• InChIKey: QXTROWINRQHLQF-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-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2-methoxyethyl)acetamide

Database IDs

• PubChem SID: 164272405
• PubChem CID: 8016152

CALCULATED PROPERTIES

• Acid pKa: 14.648679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6893857
• LogD (pH = 7.4): 2.6893857
• Log P: 2.6893857
• Molar Refractivity: 104.8391 cm^3
• Polarizability: 40.063965 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds