6-({3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase ID: 576782
• Molecular Formular: C23H21N5O3
• Molecular Mass: 415.44454
• Monoisotopic Mass: 415.16443956
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C23H21N5O3/c29-23(28-12-10-27(11-13-28)18-5-8-24-9-6-18)22-15-20(31-26-22)16-30-19-3-4-21-17(14-19)2-1-7-25-21/h1-9,14-15H,10-13,16H2
• InChIKey: PZBUYUKXMZEDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC Traditional name: 6-({3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• Synonyms: 6-[(3-{[4-(4-pyridinyl)-1-piperazinyl]carbonyl}-5-isoxazolyl)methoxy]quinoline

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 115.2661 cm^3
• Polarizability: 44.341972 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1513505
• LogD (pH = 7.4): 1.3513333
• Log P: 2.1866589

供应商提供(Chembridge)

• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 1.45
• LOG S: -4.44