N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 219568
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](CC(C)C)CO)cc2)c1ccccc1
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C)CC(C)C
• InChI: InChI=1S/C24H27NO5/c1-15(2)11-18(13-26)25-22(27)14-29-19-9-10-20-21(12-19)30-16(3)23(24(20)28)17-7-5-4-6-8-17/h4-10,12,15,18,26H,11,13-14H2,1-3H3,(H,25,27)/t18-/m0/s1
• InChIKey: LTTYDTPTOOLGIZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164275478
• PubChem CID: 16409469

CALCULATED PROPERTIES

• Acid pKa: 13.251427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2572696
• LogD (pH = 7.4): 3.2572691
• Log P: 3.2572696
• Molar Refractivity: 115.2107 cm^3
• Polarizability: 44.346096 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds