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

• ChemBase ID: 632766
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)O
• InChI: InChI=1S/C18H19N3O5/c1-24-10-13(22)9-20-18(23)17-8-15(26-21-17)11-25-14-4-5-16-12(7-14)3-2-6-19-16/h2-8,13,22H,9-11H2,1H3,(H,20,23)
• InChIKey: LJQDTTKOMIVXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.143763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7127272
• LogD (pH = 7.4): 0.7643936
• Log P: 0.76510507
• Molar Refractivity: 92.9837 cm^3
• Polarizability: 36.581818 Å^3
• Polar Surface Area: 106.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.11
• LOG S: -3.21
• Polar Surface Area: 106.71 Å^2
• Rotatable Bonds: 8