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

• ChemBase ID: 204897
• Molecular Formular: C23H24ClNO3
• Molecular Mass: 397.89456
• Monoisotopic Mass: 397.14447131
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1c(Cl)cccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccccc1Cl
• InChI: InChI=1S/C23H24ClNO3/c1-3-4-7-16-11-21(26)28-23-15(2)22-18(10-19(16)23)13-25(14-27-22)12-17-8-5-6-9-20(17)24/h5-6,8-11H,3-4,7,12-14H2,1-2H3
• InChIKey: WXSWTOQSZXYGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260807
• PubChem CID: 1771280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.961226
• LogD (pH = 7.4): 5.98045
• Log P: 5.980701
• Molar Refractivity: 111.9386 cm^3
• Polarizability: 43.2785 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds