8-({3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase ID: 426697
• Molecular Formular: C22H20N6O3
• Molecular Mass: 416.4326
• Monoisotopic Mass: 416.15968853
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H20N6O3/c29-21(27-10-12-28(13-11-27)22-24-8-3-9-25-22)18-14-17(31-26-18)15-30-19-6-1-4-16-5-2-7-23-20(16)19/h1-9,14H,10-13,15H2
• InChIKey: SCEIUDSCTNUXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC Traditional name: 8-({3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• Synonyms: 8-[(3-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}-5-isoxazolyl)methoxy]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.156556
• LogD (pH = 7.4): 2.1595685
• Log P: 2.159607
• Molar Refractivity: 114.0333 cm^3
• Polarizability: 43.473305 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.68
• LOG S: -4.54
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 5