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

• ChemBase ID: 205373
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23NO5/c1-3-4-15-10-21(25)29-23-14(2)22-16(9-18(15)23)12-24(13-28-22)17-5-6-19-20(11-17)27-8-7-26-19/h5-6,9-11H,3-4,7-8,12-13H2,1-2H3
• InChIKey: RLKVDKHRNABDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261283
• PubChem CID: 1772890

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.611867
• LogD (pH = 7.4): 4.611867
• Log P: 4.611867
• Molar Refractivity: 109.3761 cm^3
• Polarizability: 41.661823 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