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

• ChemBase ID: 471371
• Molecular Formular: C14H16ClN3O4
• Molecular Mass: 325.74754
• Monoisotopic Mass: 325.08293369
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCCOCC
• Canonical SMILES: CCOCCNC(=O)c1noc(c1)COc1cncc(c1)Cl
• InChI: InChI=1S/C14H16ClN3O4/c1-2-20-4-3-17-14(19)13-6-12(22-18-13)9-21-11-5-10(15)7-16-8-11/h5-8H,2-4,9H2,1H3,(H,17,19)
• InChIKey: VDNVFIIVMPDNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2-ethoxyethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2-ethoxyethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2-ethoxyethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9799705
• LogD (pH = 7.4): 0.98094624
• Log P: 0.98096555
• Molar Refractivity: 80.4964 cm^3
• Polarizability: 30.469236 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: 0.85
• LOG S: -2.3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8