2,3-dimethoxy-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}benzamide

• ChemBase ID: 762540
• Molecular Formular: C26H23F3N4O3
• Molecular Mass: 496.4810296
• Monoisotopic Mass: 496.17222528
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1c(c(OC)ccc1)OC)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C26H23F3N4O3/c1-35-21-12-6-10-19(23(21)36-2)25(34)31-15-22-32-20-11-4-3-9-18(20)24(33-22)30-14-16-7-5-8-17(13-16)26(27,28)29/h3-13H,14-15H2,1-2H3,(H,31,34)(H,30,32,33)
• InChIKey: FKQILDWQVWEZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.549115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.0247693
• LogD (pH = 7.4): 5.0350404
• Log P: 5.035173
• Molar Refractivity: 130.9189 cm^3
• Polarizability: 48.898045 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.71
• LOG S: -7.82
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6