5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(3-methylthiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 502291
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C18H19N3O3S/c1-12-6-8-25-17(12)5-7-19-18(22)16-9-15(24-21-16)11-23-14-4-3-13(2)20-10-14/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,19,22)
• InChIKey: MMSMXAGMPMOLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(3-methylthiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(3-methylthiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(3-methyl-2-thienyl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4291832
• LogD (pH = 7.4): 2.6344523
• Log P: 2.6378958
• Molar Refractivity: 95.9001 cm^3
• Polarizability: 35.870293 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.39
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7