3-(2H-1,3-benzodioxol-5-yl)-6-butyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205914
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23NO5/c1-3-4-5-15-9-21(25)29-23-14(2)22-16(8-18(15)23)11-24(12-26-22)17-6-7-19-20(10-17)28-13-27-19/h6-10H,3-5,11-13H2,1-2H3
• InChIKey: BQJUZJRIYAWESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-butyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-butyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164261824
• PubChem CID: 1775334

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.166537
• LogD (pH = 7.4): 5.166537
• Log P: 5.166537
• Molar Refractivity: 108.7866 cm^3
• Polarizability: 41.659264 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds