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

• ChemBase ID: 203980
• Molecular Formular: C22H22FNO3
• Molecular Mass: 367.4133832
• Monoisotopic Mass: 367.15837179
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(cc1)F
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FNO3/c1-3-4-5-15-11-20(25)27-22-14(2)21-16(10-19(15)22)12-24(13-26-21)18-8-6-17(23)7-9-18/h6-11H,3-5,12-13H2,1-2H3
• InChIKey: MJPVFGVDOODELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259890
• PubChem CID: 1767411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.686005
• LogD (pH = 7.4): 5.686005
• Log P: 5.686005
• Molar Refractivity: 103.2361 cm^3
• Polarizability: 38.845715 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