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

• ChemBase ID: 206819
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21NO5/c1-3-4-14-8-20(24)28-22-13(2)21-15(7-17(14)22)10-23(11-25-21)16-5-6-18-19(9-16)27-12-26-18/h5-9H,3-4,10-12H2,1-2H3
• InChIKey: MTEFDRZILNIDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262729
• PubChem CID: 1777291

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.721968
• LogD (pH = 7.4): 4.721968
• Log P: 4.721968
• Molar Refractivity: 104.1856 cm^3
• Polarizability: 39.821266 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds