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

• ChemBase ID: 216554
• 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)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C21H27NO5/c1-13(2)8-11-26-18-7-6-16-14(3)17(12-19(24)22-9-5-10-23)21(25)27-20(16)15(18)4/h6-8,23H,5,9-12H2,1-4H3,(H,22,24)
• InChIKey: INMAPTXQFFZQLU-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-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164272464
• PubChem CID: 8016187

CALCULATED PROPERTIES

• Acid pKa: 14.672183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.106219
• LogD (pH = 7.4): 2.106219
• Log P: 2.106219
• Molar Refractivity: 104.9533 cm^3
• Polarizability: 39.992386 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds