4-butyl-9-(furan-2-ylmethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 199793
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: c12c3c(OCN(C3)Cc3occc3)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccco1
• InChI: InChI=1S/C20H21NO4/c1-2-3-5-14-10-19(22)25-20-16(14)7-8-18-17(20)12-21(13-24-18)11-15-6-4-9-23-15/h4,6-10H,2-3,5,11-13H2,1H3
• InChIKey: NZCVHCUHSRWQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-9-(furan-2-ylmethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-butyl-9-(furan-2-ylmethyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164255703
• PubChem CID: 1756247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9039502
• LogD (pH = 7.4): 3.92323
• Log P: 3.9234815
• Molar Refractivity: 94.4835 cm^3
• Polarizability: 36.51374 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds