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

• ChemBase ID: 206272
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23NO5/c1-3-4-16-9-21(25)29-23-14(2)22-17(8-18(16)23)11-24(12-26-22)10-15-5-6-19-20(7-15)28-13-27-19/h5-9H,3-4,10-13H2,1-2H3
• InChIKey: RJWSZPANXUMUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262182
• PubChem CID: 1807306

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5280185
• LogD (pH = 7.4): 4.5549664
• Log P: 4.555321
• Molar Refractivity: 108.2997 cm^3
• Polarizability: 42.039555 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