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

• ChemBase ID: 211596
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C15H17NO5/c1-9-11-4-3-10(18)7-13(11)21-15(20)12(9)8-14(19)16-5-2-6-17/h3-4,7,17-18H,2,5-6,8H2,1H3,(H,16,19)
• InChIKey: YPAPKEXLCOWWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267506
• PubChem CID: 6217218

CALCULATED PROPERTIES

• Acid pKa: 7.766806
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.08332908
• LogD (pH = 7.4): -0.06841796
• Log P: 0.08565747
• Molar Refractivity: 76.3116 cm^3
• Polarizability: 29.23132 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds