N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase ID: 219950
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)CN1C(=O)COc2c1cc(C)cc2
• InChI: InChI=1S/C20H22N2O4/c1-14-7-8-18-17(9-14)22(20(25)13-26-18)11-19(24)21-16(12-23)10-15-5-3-2-4-6-15/h2-9,16,23H,10-13H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: PHWZTPFBAGRZIB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(6-methyl-3-oxo-2H-1,4-benzoxazin-4-yl)acetamide

Database IDs

• PubChem SID: 164275860
• PubChem CID: 17571818

CALCULATED PROPERTIES

• Acid pKa: 13.830902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4096175
• LogD (pH = 7.4): 1.4096174
• Log P: 1.4096175
• Molar Refractivity: 97.1158 cm^3
• Polarizability: 37.55783 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds