methyl 4-{2-oxo-4-propyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

• ChemBase ID: 205072
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H21NO5/c1-3-4-15-11-20(24)28-21-17(15)9-10-19-18(21)12-23(13-27-19)16-7-5-14(6-8-16)22(25)26-2/h5-11H,3-4,12-13H2,1-2H3
• InChIKey: SJQIRMYKUGBFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260982
• PubChem CID: 1771825

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5887904
• LogD (pH = 7.4): 4.5887904
• Log P: 4.5887904
• Molar Refractivity: 105.4028 cm^3
• Polarizability: 40.007126 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds