N-(3-hydroxypropyl)-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase ID: 216487
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C19H23NO5/c1-12(2)11-24-14-5-6-15-13(3)16(19(23)25-17(15)9-14)10-18(22)20-7-4-8-21/h5-6,9,21H,1,4,7-8,10-11H2,2-3H3,(H,20,22)
• InChIKey: KSSXMQJXJQNROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

Database IDs

• PubChem SID: 164272397
• PubChem CID: 8016143

CALCULATED PROPERTIES

• Acid pKa: 14.625121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2061626
• LogD (pH = 7.4): 1.2061626
• Log P: 1.2061626
• Molar Refractivity: 94.2386 cm^3
• Polarizability: 36.391026 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