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

• ChemBase ID: 205599
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25NO5/c1-3-4-5-17-10-22(26)30-24-15(2)23-18(9-19(17)24)12-25(13-27-23)11-16-6-7-20-21(8-16)29-14-28-20/h6-10H,3-5,11-14H2,1-2H3
• InChIKey: ATPLFCDUNSGWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261509
• PubChem CID: 1773751

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9725876
• LogD (pH = 7.4): 4.999535
• Log P: 4.99989
• Molar Refractivity: 112.9007 cm^3
• Polarizability: 43.879227 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds