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

• ChemBase ID: 220823
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(OCC(=O)N[C@H](CO)C)cc1
• Canonical SMILES: OC[C@@H](NC(=O)COc1ccc(cc1)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C20H19NO5/c1-13(11-22)21-19(23)12-25-16-8-6-14(7-9-16)17-10-15-4-2-3-5-18(15)26-20(17)24/h2-10,13,22H,11-12H2,1H3,(H,21,23)/t13-/m0/s1
• InChIKey: MWKDAISBDAMQSS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276733
• PubChem CID: 42506887

CALCULATED PROPERTIES

• Acid pKa: 13.342515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9149659
• LogD (pH = 7.4): 1.9149655
• Log P: 1.9149659
• Molar Refractivity: 95.9785 cm^3
• Polarizability: 37.077568 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds