4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 224018
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cc(=O)oc2c1cc(C)c(c2)C)C
• InChI: InChI=1S/C15H19NO3/c1-10-6-13-12(9-16(3)4-5-17)8-15(18)19-14(13)7-11(10)2/h6-8,17H,4-5,9H2,1-3H3
• InChIKey: NXPJHRDROQNVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164279928
• PubChem CID: 7198694

CALCULATED PROPERTIES

• Acid pKa: 15.59318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48459175
• LogD (pH = 7.4): 1.2582219
• Log P: 1.8474704
• Molar Refractivity: 75.7068 cm^3
• Polarizability: 28.735256 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