N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide

• ChemBase ID: 226337
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c(=O)cc(oc1)C)OCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)COc1coc(cc1=O)C
• InChI: InChI=1S/C21H25NO6/c1-15-11-18(23)19(12-27-15)28-13-20(24)22-14-21(7-9-26-10-8-21)16-3-5-17(25-2)6-4-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,22,24)
• InChIKey: KNCXXHLUNWPFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[(6-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide
• IUPAC Traditional name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-[(6-methyl-4-oxopyran-3-yl)oxy]acetamide

Database IDs

• PubChem SID: 164282247
• PubChem CID: 71692282

CALCULATED PROPERTIES

• Acid pKa: 14.973368
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3298925
• LogD (pH = 7.4): 1.3298925
• Log P: 1.3298925
• Molar Refractivity: 105.5265 cm^3
• Polarizability: 40.079807 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