N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase ID: 221164
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCC(=O)N[C@H](CO)C)cc1
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc(cc1)c1cc2cc(OC)ccc2oc1=O)C
• InChI: InChI=1S/C21H21NO6/c1-13(11-23)22-20(24)12-27-16-5-3-14(4-6-16)18-10-15-9-17(26-2)7-8-19(15)28-21(18)25/h3-10,13,23H,11-12H2,1-2H3,(H,22,24)/t13-/m0/s1
• InChIKey: ZXAFHXZBXRYZHH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(6-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

Database IDs

• PubChem SID: 164277074
• PubChem CID: 42507286

CALCULATED PROPERTIES

• Acid pKa: 13.331234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7572947
• LogD (pH = 7.4): 1.7572942
• Log P: 1.7572947
• Molar Refractivity: 102.4417 cm^3
• Polarizability: 39.610336 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds