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

• ChemBase ID: 217976
• Molecular Formular: C15H17NO6
• Molecular Mass: 307.29858
• Monoisotopic Mass: 307.10558727
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCC(O)C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)O
• InChI: InChI=1S/C15H17NO6/c1-7(17)6-16-13(20)5-10-8(2)14-11(19)3-9(18)4-12(14)22-15(10)21/h3-4,7,17-19H,5-6H2,1-2H3,(H,16,20)
• InChIKey: BTBXRLAVEUKQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273886
• PubChem CID: 16407963

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.133292
• LogD (pH = 7.4): -0.16943488
• Log P: 0.13870743
• Molar Refractivity: 77.8459 cm^3
• Polarizability: 29.884375 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds