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

• ChemBase ID: 204229
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H25NO5/c1-3-4-5-16-11-22(26)30-24-15(2)23-17(10-19(16)24)13-25(14-29-23)18-6-7-20-21(12-18)28-9-8-27-20/h6-7,10-12H,3-5,8-9,13-14H2,1-2H3
• InChIKey: PFRVFFSVVZIHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260139
• PubChem CID: 1768175

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.056436
• LogD (pH = 7.4): 5.056436
• Log P: 5.056436
• Molar Refractivity: 113.9771 cm^3
• Polarizability: 43.5005 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