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

• ChemBase ID: 859262
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)N1CCSCC1
• InChI: InChI=1S/C18H17N3O3S/c22-18(21-7-9-25-10-8-21)14-11-24-16(20-14)12-23-15-5-1-3-13-4-2-6-19-17(13)15/h1-6,11H,7-10,12H2
• InChIKey: HBSFXVHYBLCPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy}quinoline
• IUPAC Traditional name: 8-{[4-(thiomorpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy}quinoline
• Synonyms: 8-{[4-(4-thiomorpholinylcarbonyl)-1,3-oxazol-2-yl]methoxy}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.756837
• LogD (pH = 7.4): 1.75775
• Log P: 1.7577617
• Molar Refractivity: 94.9514 cm^3
• Polarizability: 37.576305 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -3.52
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4