2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 213803
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCCO
• Canonical SMILES: Cc1c(CC(=O)NCCCO)c(=O)oc2c1ccc(c2OC)OC
• InChI: InChI=1S/C17H21NO6/c1-10-11-5-6-13(22-2)16(23-3)15(11)24-17(21)12(10)9-14(20)18-7-4-8-19/h5-6,19H,4,7-9H2,1-3H3,(H,18,20)
• InChIKey: TWVZXTDCLIKEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164269713
• PubChem CID: 4868951

CALCULATED PROPERTIES

• Acid pKa: 14.576628
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0738802
• LogD (pH = 7.4): 0.07388023
• Log P: 0.073880255
• Molar Refractivity: 87.2571 cm^3
• Polarizability: 33.6797 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds