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

• ChemBase ID: 204893
• Molecular Formular: C25H27NO5
• Molecular Mass: 421.48558
• Monoisotopic Mass: 421.18892297
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CCC
• InChI: InChI=1S/C25H27NO5/c1-3-5-13-29-25(28)17-7-9-19(10-8-17)26-15-21-22(30-16-26)12-11-20-18(6-4-2)14-23(27)31-24(20)21/h7-12,14H,3-6,13,15-16H2,1-2H3
• InChIKey: XCZLTVGZVMKSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260803
• PubChem CID: 1771272

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.912689
• LogD (pH = 7.4): 5.912689
• Log P: 5.912689
• Molar Refractivity: 119.2764 cm^3
• Polarizability: 45.52453 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