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

• ChemBase ID: 207224
• Molecular Formular: C22H22FNO3
• Molecular Mass: 367.4133832
• Monoisotopic Mass: 367.15837179
• SMILES: c12c3c(OCN(C3)Cc3c(F)cccc3)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccccc1F
• InChI: InChI=1S/C22H22FNO3/c1-2-3-6-15-11-21(25)27-22-17(15)9-10-20-18(22)13-24(14-26-20)12-16-7-4-5-8-19(16)23/h4-5,7-11H,2-3,6,12-14H2,1H3
• InChIKey: RNBQXNZWZUOBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263134
• PubChem CID: 1778407

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.994577
• LogD (pH = 7.4): 5.0057917
• Log P: 5.0059366
• Molar Refractivity: 102.309 cm^3
• Polarizability: 39.29972 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds