2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-N-(oxan-4-ylmethyl)acetamide

• ChemBase ID: 225824
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NCC2CCOCC2)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)NCC1CCOCC1
• InChI: InChI=1S/C24H25NO6/c1-28-21-4-2-3-18-13-20(24(27)31-23(18)21)17-5-7-19(8-6-17)30-15-22(26)25-14-16-9-11-29-12-10-16/h2-8,13,16H,9-12,14-15H2,1H3,(H,25,26)
• InChIKey: QQXLMZCBWQPAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-N-(oxan-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]-N-(oxan-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164281734
• PubChem CID: 71753593

CALCULATED PROPERTIES

• Acid pKa: 14.738808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4526086
• LogD (pH = 7.4): 2.4526086
• Log P: 2.4526086
• Molar Refractivity: 115.0241 cm^3
• Polarizability: 44.472267 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds