4-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205856
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23NO5/c1-2-3-4-15-11-22(25)29-23-17(15)6-8-19-18(23)13-24(14-28-19)16-5-7-20-21(12-16)27-10-9-26-20/h5-8,11-12H,2-4,9-10,13-14H2,1H3
• InChIKey: HDVDYXFFRJSSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-butyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164261766
• PubChem CID: 1775149

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5430145
• LogD (pH = 7.4): 4.5430145
• Log P: 4.5430145
• Molar Refractivity: 108.9359 cm^3
• Polarizability: 41.73594 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds