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

• ChemBase ID: 214193
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O)C
• InChI: InChI=1S/C16H19NO5/c1-8(2)7-17-13(19)6-11-9(3)10-4-5-12(18)14(20)15(10)22-16(11)21/h4-5,8,18,20H,6-7H2,1-3H3,(H,17,19)
• InChIKey: GHHKUTXNMQKKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270103
• PubChem CID: 6221915

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3051012
• LogD (pH = 7.4): 2.2052493
• Log P: 2.3065376
• Molar Refractivity: 80.879 cm^3
• Polarizability: 31.051617 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds