2-(2-fluorophenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 640159
• Molecular Formular: C18H16FN3O3
• Molecular Mass: 341.3363432
• Monoisotopic Mass: 341.11756961
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C18H16FN3O3/c1-12-5-4-6-13(21-12)9-20-18(23)15-10-25-17(22-15)11-24-16-8-3-2-7-14(16)19/h2-8,10H,9,11H2,1H3,(H,20,23)
• InChIKey: TVJOZPOOZRLHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-fluorophenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-fluorophenoxy)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.078534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7912735
• LogD (pH = 7.4): 1.8764046
• Log P: 1.8776169
• Molar Refractivity: 87.5147 cm^3
• Polarizability: 33.291782 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -4.85
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6