2-(dimethyl-1,2-oxazol-4-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide

• ChemBase ID: 769878
• Molecular Formular: C25H27N5O2
• Molecular Mass: 429.51418
• Monoisotopic Mass: 429.21647513
• SMILES: c1(c(onc1C)C)CC(=O)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)onc1C)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H27N5O2/c1-17-21(18(2)32-30-17)15-24(31)27-16-23-28-22-13-7-6-12-20(22)25(29-23)26-14-8-11-19-9-4-3-5-10-19/h3-7,9-10,12-13H,8,11,14-16H2,1-2H3,(H,27,31)(H,26,28,29)
• InChIKey: HKJJHKVGFWTMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.852803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1290574
• LogD (pH = 7.4): 4.1403565
• Log P: 4.1405044
• Molar Refractivity: 126.6094 cm^3
• Polarizability: 48.061085 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.35
• LOG S: -6.78
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 9