4-methyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase ID: 523001
• Molecular Formular: C22H18F3N5O2
• Molecular Mass: 441.4058296
• Monoisotopic Mass: 441.1412595
• SMILES: c1(C(=O)NCc2nc(c3c(n2)cccc3)NCc2cc(C(F)(F)F)ccc2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C22H18F3N5O2/c1-13-19(32-12-28-13)21(31)27-11-18-29-17-8-3-2-7-16(17)20(30-18)26-10-14-5-4-6-15(9-14)22(23,24)25/h2-9,12H,10-11H2,1H3,(H,27,31)(H,26,29,30)
• InChIKey: JAGHJBFJICCXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1,3-oxazole-5-carboxamide
• Synonyms: 4-methyl-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.463555
• LogD (pH = 7.4): 3.4738276
• Log P: 3.4739745
• Molar Refractivity: 113.1709 cm^3
• Polarizability: 41.683132 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -6.99
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6