N-(3-methoxypropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 444159
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C18H19N3O4/c1-23-10-4-9-20-18(22)15-11-14(25-21-15)12-24-16-7-2-5-13-6-3-8-19-17(13)16/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,20,22)
• InChIKey: NAFOLGDYNWGXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(3-methoxypropyl)-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4544679
• LogD (pH = 7.4): 1.4553816
• Log P: 1.4553998
• Molar Refractivity: 91.8866 cm^3
• Polarizability: 35.945194 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -4.22
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7