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

• ChemBase ID: 207037
• Molecular Formular: C29H27NO5
• Molecular Mass: 469.52838
• Monoisotopic Mass: 469.18892297
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C)c1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C29H27NO5/c1-3-15-33-28(31)21-9-11-22(12-10-21)30-17-25-26(34-18-30)14-13-23-19(2)24(29(32)35-27(23)25)16-20-7-5-4-6-8-20/h4-14H,3,15-18H2,1-2H3
• InChIKey: KPCDMJOYONICED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262947
• PubChem CID: 1777846

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.5529065
• LogD (pH = 7.4): 6.5529065
• Log P: 6.5529065
• Molar Refractivity: 134.5265 cm^3
• Polarizability: 51.431995 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds