N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase ID: 529501
• Molecular Formular: C22H22FN5O3S
• Molecular Mass: 455.5051832
• Monoisotopic Mass: 455.14273881
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNc1nc(CNS(=O)(=O)c2c(C)noc2C)nc2c1cccc2C
• InChI: InChI=1S/C22H22FN5O3S/c1-13-7-6-9-17-20(13)26-19(12-25-32(29,30)21-14(2)28-31-15(21)3)27-22(17)24-11-16-8-4-5-10-18(16)23/h4-10,25H,11-12H2,1-3H3,(H,24,26,27)
• InChIKey: IXXFJEISKIFMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• Synonyms: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-3,5-dimethyl-4-isoxazolesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3351555
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8976505
• LogD (pH = 7.4): 3.865439
• Log P: 3.9089606
• Molar Refractivity: 121.5391 cm^3
• Polarizability: 46.2982 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.18
• LOG S: -6.09
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 6