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

• ChemBase ID: 218122
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C25H27NO6/c1-16-20-8-5-18(27)13-22(20)32-24(29)21(16)14-23(28)26-15-25(9-11-31-12-10-25)17-3-6-19(30-2)7-4-17/h3-8,13,27H,9-12,14-15H2,1-2H3,(H,26,28)
• InChIKey: UJQZSGOAIPEGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274032
• PubChem CID: 16408100

CALCULATED PROPERTIES

• Acid pKa: 7.766806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4893918
• LogD (pH = 7.4): 2.3376448
• Log P: 2.4917202
• Molar Refractivity: 119.4037 cm^3
• Polarizability: 46.172684 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds