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

• ChemBase ID: 220844
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NCC(O)COC)cc1
• Canonical SMILES: COCC(CNC(=O)COc1ccc(cc1)c1cc2cccc(c2oc1=O)OC)O
• InChI: InChI=1S/C22H23NO7/c1-27-12-16(24)11-23-20(25)13-29-17-8-6-14(7-9-17)18-10-15-4-3-5-19(28-2)21(15)30-22(18)26/h3-10,16,24H,11-13H2,1-2H3,(H,23,25)
• InChIKey: QEBKKVDQOHPFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276754
• PubChem CID: 42648681

CALCULATED PROPERTIES

• Acid pKa: 13.523511
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3535112
• LogD (pH = 7.4): 1.3535109
• Log P: 1.3535112
• Molar Refractivity: 108.7366 cm^3
• Polarizability: 42.16675 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds