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

• ChemBase ID: 583576
• Molecular Formular: C23H25N5O3S
• Molecular Mass: 451.5413
• Monoisotopic Mass: 451.16781069
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2)C
• InChI: InChI=1S/C23H25N5O3S/c1-16-22(17(2)31-28-16)32(29,30)25-15-21-26-20-13-7-6-12-19(20)23(27-21)24-14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,25H,8,11,14-15H2,1-2H3,(H,24,26,27)
• InChIKey: UEXYKPPNYASQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3351555
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.945395
• LogD (pH = 7.4): 3.9132
• Log P: 3.9567218
• Molar Refractivity: 125.6375 cm^3
• Polarizability: 48.45371 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.56
• LOG S: -6.08
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 8