N-(2-hydroxy-3-methoxypropyl)-2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase ID: 219997
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)NCC(O)COC)cc1
• Canonical SMILES: COCC(CNC(=O)COc1ccc(cc1)c1cc2cc(OC)ccc2oc1=O)O
• InChI: InChI=1S/C22H23NO7/c1-27-12-16(24)11-23-21(25)13-29-17-5-3-14(4-6-17)19-10-15-9-18(28-2)7-8-20(15)30-22(19)26/h3-10,16,24H,11-13H2,1-2H3,(H,23,25)
• InChIKey: KOPITLJFLFOILH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-3-methoxypropyl)-2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(2-hydroxy-3-methoxypropyl)-2-[4-(6-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

Database IDs

• PubChem SID: 164275907
• PubChem CID: 17571862

CALCULATED PROPERTIES

• Acid pKa: 13.521554
• 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: 42.164257 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