1-{3-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea

• ChemBase ID: 312890
• Molecular Formular: C24H22F3N5O5
• Molecular Mass: 517.4571896
• Monoisotopic Mass: 517.15730349
• SMILES: N(C(=O)Nc1noc(c1)C(C(F)(F)F)(C)C)c1cc(ccc1)Oc1ncnc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(ncnc2cc1OC)Oc1cccc(c1)NC(=O)Nc1noc(c1)C(C(F)(F)F)(C)C
• InChI: InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
• InChIKey: DKNUPRMJNUQNHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
• IUPAC Traditional name: 1-{3-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
• Synonyms: CEP-32496

Database IDs

• CAS Number: 1188910-76-0

CALCULATED PROPERTIES

• Acid pKa: 10.4174
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.1378446
• LogD (pH = 7.4): 5.137959
• Log P: 5.1383615
• Molar Refractivity: 129.5074 cm^3
• Polarizability: 47.777485 Å^3
• Polar Surface Area: 120.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Raf

Product Information

• Salt Data: Free Base