2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide

• ChemBase ID: 430806
• Molecular Formular: C27H25N5O3
• Molecular Mass: 467.5191
• Monoisotopic Mass: 467.19573969
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C27H25N5O3/c33-25(18-32-22-14-6-7-15-23(22)35-27(32)34)29-17-24-30-21-13-5-4-12-20(21)26(31-24)28-16-8-11-19-9-2-1-3-10-19/h1-7,9-10,12-15H,8,11,16-18H2,(H,29,33)(H,28,30,31)
• InChIKey: NKDAABYDWRVZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-(2-oxo-1,3-benzoxazol-3-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)acetamide
• Synonyms: 2-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618065
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.281529
• LogD (pH = 7.4): 4.2927566
• Log P: 4.292904
• Molar Refractivity: 133.5253 cm^3
• Polarizability: 51.53128 Å^3
• Polar Surface Area: 96.45 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: 4.42
• LOG S: -6.44
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 9