3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}propanamide

• ChemBase ID: 220286
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C26H29NO6/c1-17-21-8-5-19(28)15-23(21)33-25(30)22(17)9-10-24(29)27-16-26(11-13-32-14-12-26)18-3-6-20(31-2)7-4-18/h3-8,15,28H,9-14,16H2,1-2H3,(H,27,29)
• InChIKey: YRTYYICUFZRZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}propanamide

Database IDs

• PubChem SID: 164276196
• PubChem CID: 17572108

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.934007
• LogD (pH = 7.4): 2.7849205
• Log P: 2.9362888
• Molar Refractivity: 124.0047 cm^3
• Polarizability: 48.01068 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds