butyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

• ChemBase ID: 206764
• Molecular Formular: C31H31NO5
• Molecular Mass: 497.58154
• Monoisotopic Mass: 497.2202231
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C31H31NO5/c1-4-5-15-35-30(33)23-11-13-25(14-12-23)32-18-24-17-26-20(2)27(16-22-9-7-6-8-10-22)31(34)37-29(26)21(3)28(24)36-19-32/h6-14,17H,4-5,15-16,18-19H2,1-3H3
• InChIKey: YARGECTXCIRGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate
• IUPAC Traditional name: butyl 4-{7-benzyl-6,10-dimethyl-8-oxo-2H,4H-chromeno[6,7-e][1,3]oxazin-3-yl}benzoate

Database IDs

• PubChem SID: 164262674
• PubChem CID: 1777137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.510896
• LogD (pH = 7.4): 7.510896
• Log P: 7.510896
• Molar Refractivity: 144.1687 cm^3
• Polarizability: 55.041 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds