2-[(quinolin-6-yloxy)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 687267
• Molecular Formular: C19H16N4O3S
• Molecular Mass: 380.42034
• Monoisotopic Mass: 380.09431139
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NCCc1cscn1
• InChI: InChI=1S/C19H16N4O3S/c24-19(21-7-5-14-11-27-12-22-14)17-9-26-18(23-17)10-25-15-3-4-16-13(8-15)2-1-6-20-16/h1-4,6,8-9,11-12H,5,7,10H2,(H,21,24)
• InChIKey: VUKWPBMOXCTMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(quinolin-6-yloxy)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(quinolin-6-yloxy)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(6-quinolinyloxy)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8222966
• LogD (pH = 7.4): 1.8739674
• Log P: 1.8746774
• Molar Refractivity: 98.6928 cm^3
• Polarizability: 38.93928 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.02
• LOG S: -4.81
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7