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

• ChemBase ID: 214740
• Molecular Formular: C15H17NO6
• Molecular Mass: 307.29858
• Monoisotopic Mass: 307.10558727
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C15H17NO6/c1-8-10(7-13(20)16-3-2-4-17)15(21)22-12-6-9(18)5-11(19)14(8)12/h5-6,17-19H,2-4,7H2,1H3,(H,16,20)
• InChIKey: LHOXDCUNPLBMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270650
• PubChem CID: 6236286

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.22332329
• LogD (pH = 7.4): -0.52605015
• Log P: -0.21790786
• Molar Refractivity: 78.2925 cm^3
• Polarizability: 29.884375 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds