2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2R)-2-hydroxypropyl]acetamide

• ChemBase ID: 218790
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC[C@H](O)C
• Canonical SMILES: C[C@H](CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)O
• InChI: InChI=1S/C15H17NO5/c1-8(17)7-16-14(19)6-12-9(2)11-4-3-10(18)5-13(11)21-15(12)20/h3-5,8,17-18H,6-7H2,1-2H3,(H,16,19)/t8-/m1/s1
• InChIKey: DXNNTUQHYQEUHX-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2R)-2-hydroxypropyl]acetamide
• IUPAC Traditional name: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2R)-2-hydroxypropyl]acetamide

Database IDs

• PubChem SID: 164274700
• PubChem CID: 16408737

CALCULATED PROPERTIES

• Acid pKa: 7.766806
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4399444
• LogD (pH = 7.4): 0.2881973
• Log P: 0.44227275
• Molar Refractivity: 75.865 cm^3
• Polarizability: 29.23132 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