5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[3-(methylsulfanyl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 676689
• Molecular Formular: C14H16ClN3O3S
• Molecular Mass: 341.81314
• Monoisotopic Mass: 341.06009007
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C14H16ClN3O3S/c1-22-4-2-3-17-14(19)13-6-12(21-18-13)9-20-11-5-10(15)7-16-8-11/h5-8H,2-4,9H2,1H3,(H,17,19)
• InChIKey: HGDXNCJTTDEBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[3-(methylsulfanyl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-[3-(methylsulfanyl)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-[3-(methylthio)propyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6783744
• LogD (pH = 7.4): 1.6793505
• Log P: 1.6793694
• Molar Refractivity: 86.5416 cm^3
• Polarizability: 32.786465 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -4.67
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7