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

• ChemBase ID: 216557
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C22H29NO5/c1-14(2)10-13-27-19-8-6-17-15(3)18(22(26)28-21(17)16(19)4)7-9-20(25)23-11-5-12-24/h6,8,10,24H,5,7,9,11-13H2,1-4H3,(H,23,25)
• InChIKey: BMLISYWKQYPHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272467
• PubChem CID: 8016188

CALCULATED PROPERTIES

• Acid pKa: 15.177026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5507867
• LogD (pH = 7.4): 2.5507877
• Log P: 2.5507877
• Molar Refractivity: 109.5543 cm^3
• Polarizability: 41.83098 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds