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

• ChemBase ID: 220955
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(OCC(=O)N[C@@H](C(C)C)CO)cc1
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)COc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H23NO5/c1-14(2)19(12-24)23-21(25)13-27-17-9-7-15(8-10-17)18-11-16-5-3-4-6-20(16)28-22(18)26/h3-11,14,19,24H,12-13H2,1-2H3,(H,23,25)/t19-/m1/s1
• InChIKey: XHWFROPJFFLQLR-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[4-(2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-[4-(2-oxochromen-3-yl)phenoxy]acetamide

Database IDs

• PubChem SID: 164276865
• PubChem CID: 42507063

CALCULATED PROPERTIES

• Acid pKa: 13.231818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8024611
• LogD (pH = 7.4): 2.8024607
• Log P: 2.8024611
• Molar Refractivity: 104.9741 cm^3
• Polarizability: 40.754597 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