N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 217950
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H21NO5/c1-13-17-8-7-16(24)10-19(17)27-21(26)18(13)11-20(25)22-15(12-23)9-14-5-3-2-4-6-14/h2-8,10,15,23-24H,9,11-12H2,1H3,(H,22,25)/t15-/m1/s1
• InChIKey: BRWFRCYGMYUDBD-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164273860
• PubChem CID: 16407937

CALCULATED PROPERTIES

• Acid pKa: 7.7668056
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0962708
• LogD (pH = 7.4): 1.9445236
• Log P: 2.0985992
• Molar Refractivity: 100.484 cm^3
• Polarizability: 38.781597 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds