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

• ChemBase ID: 207462
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C24H25NO5/c1-4-5-12-28-24(27)17-6-8-18(9-7-17)25-13-20-21(29-14-25)11-10-19-15(2)16(3)23(26)30-22(19)20/h6-11H,4-5,12-14H2,1-3H3
• InChIKey: ARHSEOMLHDIOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263372
• PubChem CID: 1779813

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.419102
• LogD (pH = 7.4): 5.419102
• Log P: 5.419102
• Molar Refractivity: 114.4315 cm^3
• Polarizability: 43.684692 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds