2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-methoxypropyl)acetamide

• ChemBase ID: 213503
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCCOC
• Canonical SMILES: Cc1c(CC(=O)NCCCOC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C17H21NO5/c1-10-12-5-6-14(19)11(2)16(12)23-17(21)13(10)9-15(20)18-7-4-8-22-3/h5-6,19H,4,7-9H2,1-3H3,(H,18,20)
• InChIKey: HRIZBKZVWKVADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-methoxypropyl)acetamide
• IUPAC Traditional name: 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)acetamide

Database IDs

• PubChem SID: 164269413
• PubChem CID: 6236196

CALCULATED PROPERTIES

• Acid pKa: 8.212785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2413697
• LogD (pH = 7.4): 1.1804334
• Log P: 1.2422054
• Molar Refractivity: 86.104 cm^3
• Polarizability: 32.89396 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds