7-hydroxy-3,4-dimethyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 195721
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCCC1)O)C)C
• Canonical SMILES: Oc1ccc2c(c1CN1CCCC1)oc(=O)c(c2C)C
• InChI: InChI=1S/C16H19NO3/c1-10-11(2)16(19)20-15-12(10)5-6-14(18)13(15)9-17-7-3-4-8-17/h5-6,18H,3-4,7-9H2,1-2H3
• InChIKey: DXSGNSQYMKLCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4-dimethyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3,4-dimethyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164251631
• PubChem CID: 5417096

CALCULATED PROPERTIES

• Acid pKa: 6.602225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.082522
• LogD (pH = 7.4): 1.1142802
• Log P: 1.1493669
• Molar Refractivity: 78.2523 cm^3
• Polarizability: 29.98361 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds