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

• ChemBase ID: 205821
• Molecular Formular: C24H26ClNO3
• Molecular Mass: 411.92114
• Monoisotopic Mass: 411.16012138
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)CCc1ccc(Cl)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H26ClNO3/c1-3-4-5-18-13-22(27)29-24-16(2)23-19(12-21(18)24)14-26(15-28-23)11-10-17-6-8-20(25)9-7-17/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3
• InChIKey: LCDQEAZSQWZBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261731
• PubChem CID: 1775004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.919138
• LogD (pH = 7.4): 6.262633
• Log P: 6.269362
• Molar Refractivity: 116.6936 cm^3
• Polarizability: 45.038696 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds