N-(pentan-3-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 686818
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CC
• InChI: InChI=1S/C19H21N3O3/c1-3-14(4-2)21-19(23)18-11-16(25-22-18)12-24-15-7-8-17-13(10-15)6-5-9-20-17/h5-11,14H,3-4,12H2,1-2H3,(H,21,23)
• InChIKey: GPPSYZVYDRJBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pentan-3-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(pentan-3-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(1-ethylpropyl)-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2084653
• LogD (pH = 7.4): 3.260134
• Log P: 3.2608433
• Molar Refractivity: 94.1931 cm^3
• Polarizability: 37.07726 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.61
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7