2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(2-methylpropyl)acetamide

• ChemBase ID: 214057
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCC(C)C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)C
• InChI: InChI=1S/C17H21NO4/c1-9(2)8-18-15(20)7-12-11(4)16-13(19)5-10(3)6-14(16)22-17(12)21/h5-6,9,19H,7-8H2,1-4H3,(H,18,20)
• InChIKey: UYLFWAIJUNCMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(2-methylpropyl)acetamide

Database IDs

• PubChem SID: 164269967
• PubChem CID: 6221888

CALCULATED PROPERTIES

• Acid pKa: 7.661308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4705582
• LogD (pH = 7.4): 2.2853117
• Log P: 2.4735243
• Molar Refractivity: 83.9393 cm^3
• Polarizability: 32.17765 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds