4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 223915
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cc(=O)oc2c1cc(C)cc2C)C
• InChI: InChI=1S/C15H19NO3/c1-10-6-11(2)15-13(7-10)12(8-14(18)19-15)9-16(3)4-5-17/h6-8,17H,4-5,9H2,1-3H3
• InChIKey: XGBHCQFLWVTCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164279825
• PubChem CID: 7205081

CALCULATED PROPERTIES

• Acid pKa: 15.59318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50040257
• LogD (pH = 7.4): 1.2455069
• Log P: 1.8474704
• Molar Refractivity: 75.7068 cm^3
• Polarizability: 28.73663 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