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

• ChemBase ID: 219696
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](C(C)C)CO)cc2)c1ccccc1
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C22H23NO5/c1-14(2)19(11-24)23-21(25)13-27-16-8-9-17-20(10-16)28-12-18(22(17)26)15-6-4-3-5-7-15/h3-10,12,14,19,24H,11,13H2,1-2H3,(H,23,25)/t19-/m1/s1
• InChIKey: CBHCHIRHODOGAA-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275606
• PubChem CID: 16409588

CALCULATED PROPERTIES

• Acid pKa: 13.014504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6885822
• LogD (pH = 7.4): 2.6885812
• Log P: 2.6885822
• Molar Refractivity: 104.7136 cm^3
• Polarizability: 40.667477 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds