2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

• ChemBase ID: 220212
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c12c(C(=O)CC(O1)(C)C)ccc(c2)OCC(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)COc1ccc2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO5/c1-21(2)11-18(24)16-9-8-15(10-19(16)27-21)26-13-20(25)22-17(12-23)14-6-4-3-5-7-14/h3-10,17,23H,11-13H2,1-2H3,(H,22,25)/t17-/m1/s1
• InChIKey: SARRHZKIOKOVDG-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
• IUPAC Traditional name: 2-[(2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

Database IDs

• PubChem SID: 164276122
• PubChem CID: 17572039

CALCULATED PROPERTIES

• Acid pKa: 12.424512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8398992
• LogD (pH = 7.4): 1.8398956
• Log P: 1.8398992
• Molar Refractivity: 99.9631 cm^3
• Polarizability: 39.009583 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