4-butyl-9-[(4-chlorophenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207327
• Molecular Formular: C22H22ClNO3
• Molecular Mass: 383.86798
• Monoisotopic Mass: 383.12882125
• SMILES: c12c3c(OCN(C3)Cc3ccc(Cl)cc3)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClNO3/c1-2-3-4-16-11-21(25)27-22-18(16)9-10-20-19(22)13-24(14-26-20)12-15-5-7-17(23)8-6-15/h5-11H,2-4,12-14H2,1H3
• InChIKey: JSPMYGVJBUXSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-9-[(4-chlorophenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-butyl-9-[(4-chlorophenyl)methyl]-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164263237
• PubChem CID: 1779396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4551506
• LogD (pH = 7.4): 5.4671245
• Log P: 5.4672794
• Molar Refractivity: 106.8974 cm^3
• Polarizability: 41.50772 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