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

• ChemBase ID: 853310
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)Cc1cccnc1
• InChI: InChI=1S/C21H18N4O3/c1-25(13-15-5-3-9-22-12-15)21(26)18-11-17(28-24-18)14-27-19-8-2-6-16-7-4-10-23-20(16)19/h2-12H,13-14H2,1H3
• InChIKey: RISZZJAXFXZJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0996866
• LogD (pH = 7.4): 2.171871
• Log P: 2.1728923
• Molar Refractivity: 103.3301 cm^3
• Polarizability: 40.252045 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.75
• LOG S: -3.52
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6