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

• ChemBase ID: 207495
• Molecular Formular: C22H22ClNO3
• Molecular Mass: 383.86798
• Monoisotopic Mass: 383.12882125
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)CCc1ccc(Cl)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H22ClNO3/c1-3-16-11-20(25)27-22-14(2)21-17(10-19(16)22)12-24(13-26-21)9-8-15-4-6-18(23)7-5-15/h4-7,10-11H,3,8-9,12-13H2,1-2H3
• InChIKey: WQSYBHYGVJNMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263405
• PubChem CID: 1779911

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.029905
• LogD (pH = 7.4): 5.3734927
• Log P: 5.3802247
• Molar Refractivity: 107.4916 cm^3
• Polarizability: 41.35627 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds