2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 212411
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C17H21NO6/c1-10-12(9-15(20)18-5-4-6-19)17(21)24-14-8-11(22-2)7-13(23-3)16(10)14/h7-8,19H,4-6,9H2,1-3H3,(H,18,20)
• InChIKey: NUOTWDLJOMYOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164268321
• PubChem CID: 4964874

CALCULATED PROPERTIES

• Acid pKa: 14.534723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0738802
• LogD (pH = 7.4): 0.073880225
• Log P: 0.073880255
• Molar Refractivity: 87.2571 cm^3
• Polarizability: 33.678047 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds