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

• ChemBase ID: 204070
• Molecular Formular: C24H26FNO3
• Molecular Mass: 395.4665432
• Monoisotopic Mass: 395.18967192
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)CCc1cc(F)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1cccc(c1)F
• InChI: InChI=1S/C24H26FNO3/c1-3-4-7-18-13-22(27)29-24-16(2)23-19(12-21(18)24)14-26(15-28-23)10-9-17-6-5-8-20(25)11-17/h5-6,8,11-13H,3-4,7,9-10,14-15H2,1-2H3
• InChIKey: JAHBOZZQENCXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259980
• PubChem CID: 1767687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6229143
• LogD (pH = 7.4): 5.805123
• Log P: 5.808019
• Molar Refractivity: 112.1052 cm^3
• Polarizability: 42.831852 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