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

• ChemBase ID: 627582
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H19N3O3/c1-12(2)9-20-18(22)16-10-24-17(21-16)11-23-14-5-6-15-13(8-14)4-3-7-19-15/h3-8,10,12H,9,11H2,1-2H3,(H,20,22)
• InChIKey: MIIIIBOIUPMOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.3
• Polar Surface Area: 77.25 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.214615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3651383
• LogD (pH = 7.4): 2.4165237
• Log P: 2.4172301
• Molar Refractivity: 88.4388 cm^3
• Polarizability: 35.231865 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6