9-benzyl-4-butyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206699
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c3c(OCN(C3)Cc3ccccc3)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-2-3-9-17-12-21(24)26-22-18(17)10-11-20-19(22)14-23(15-25-20)13-16-7-5-4-6-8-16/h4-8,10-12H,2-3,9,13-15H2,1H3
• InChIKey: MNHYCZIUCPUTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262609
• PubChem CID: 1776912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.801138
• LogD (pH = 7.4): 4.8623953
• Log P: 4.863235
• Molar Refractivity: 102.0926 cm^3
• Polarizability: 39.656384 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds