N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase ID: 220701
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)N[C@@H](Cc2ccccc2)CO)cc1
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)COc1ccc(cc1)c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C27H25NO6/c1-32-24-9-5-8-20-15-23(27(31)34-26(20)24)19-10-12-22(13-11-19)33-17-25(30)28-21(16-29)14-18-6-3-2-4-7-18/h2-13,15,21,29H,14,16-17H2,1H3,(H,28,30)/t21-/m0/s1
• InChIKey: FMGGREQNGKLSAT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

Database IDs

• PubChem SID: 164276611
• PubChem CID: 42506718

CALCULATED PROPERTIES

• Acid pKa: 13.19045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.413621
• LogD (pH = 7.4): 3.4136205
• Log P: 3.413621
• Molar Refractivity: 127.0607 cm^3
• Polarizability: 49.182888 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds