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

• ChemBase ID: 189502
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1cc(C(=O)OCCC)ccc1
• Canonical SMILES: CCCOC(=O)c1cccc(c1)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C22H21NO5/c1-3-9-26-22(25)15-5-4-6-16(11-15)23-12-18-19(27-13-23)8-7-17-14(2)10-20(24)28-21(17)18/h4-8,10-11H,3,9,12-13H2,1-2H3
• InChIKey: ZYAKDJFNVNZGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245412
• PubChem CID: 1555316

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5789833
• LogD (pH = 7.4): 4.5789833
• Log P: 4.5789833
• Molar Refractivity: 105.4734 cm^3
• Polarizability: 40.00792 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