methyl (2S)-2-{4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}-3-phenylpropanoate

• ChemBase ID: 203337
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](N1COc2c(C1)c1oc(=O)cc(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C22H21NO5/c1-14-10-20(24)28-21-16(14)8-9-19-17(21)12-23(13-27-19)18(22(25)26-2)11-15-6-4-3-5-7-15/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1
• InChIKey: QWIMBXJCUAKXNG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{4-methyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}-3-phenylpropanoate

Database IDs

• PubChem SID: 164259247
• PubChem CID: 45490445

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6507838
• LogD (pH = 7.4): 3.6539826
• Log P: 3.6540236
• Molar Refractivity: 103.6436 cm^3
• Polarizability: 40.419415 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds