9-[2-(3-fluorophenyl)ethyl]-4-propyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205730
• Molecular Formular: C22H22FNO3
• Molecular Mass: 367.4133832
• Monoisotopic Mass: 367.15837179
• SMILES: c12c3c(OCN(C3)CCc3cc(F)ccc3)ccc1c(cc(=O)o2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H22FNO3/c1-2-4-16-12-21(25)27-22-18(16)7-8-20-19(22)13-24(14-26-20)10-9-15-5-3-6-17(23)11-15/h3,5-8,11-12H,2,4,9-10,13-14H2,1H3
• InChIKey: IHGJEODHPXTIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261640
• PubChem CID: 1774686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.725479
• LogD (pH = 7.4): 4.848217
• Log P: 4.8500295
• Molar Refractivity: 102.463 cm^3
• Polarizability: 39.226612 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds