4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6-methyl-2H-chromen-2-one

• ChemBase ID: 223919
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cc(=O)oc2c1cc(C)cc2)C
• InChI: InChI=1S/C14H17NO3/c1-10-3-4-13-12(7-10)11(8-14(17)18-13)9-15(2)5-6-16/h3-4,7-8,16H,5-6,9H2,1-2H3
• InChIKey: YPBZIONGHCINLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6-methylchromen-2-one

Database IDs

• PubChem SID: 164279829
• PubChem CID: 7198687

CALCULATED PROPERTIES

• Acid pKa: 15.59318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96844864
• LogD (pH = 7.4): 0.7681513
• Log P: 1.334049
• Molar Refractivity: 70.6656 cm^3
• Polarizability: 26.971642 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds