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

• ChemBase ID: 206157
• Molecular Formular: C27H31NO5
• Molecular Mass: 449.53874
• Monoisotopic Mass: 449.2202231
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CCCC
• InChI: InChI=1S/C27H31NO5/c1-4-6-8-20-15-24(29)33-26-18(3)25-21(14-23(20)26)16-28(17-32-25)22-11-9-19(10-12-22)27(30)31-13-7-5-2/h9-12,14-15H,4-8,13,16-17H2,1-3H3
• InChIKey: XCNPOVREQZQPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262067
• PubChem CID: 1806972

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.8706794
• LogD (pH = 7.4): 6.8706794
• Log P: 6.8706794
• Molar Refractivity: 128.9186 cm^3
• Polarizability: 49.130535 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds