5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 498793
• Molecular Formular: C17H17ClN4O4
• Molecular Mass: 376.79428
• Monoisotopic Mass: 376.09383272
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCc1cn(nc1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C17H17ClN4O4/c1-22-9-11(8-20-22)7-19-17(23)14-6-13(26-21-14)10-25-15-4-3-12(18)5-16(15)24-2/h3-6,8-9H,7,10H2,1-2H3,(H,19,23)
• InChIKey: ZQSBJENKAQHQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chloro-2-methoxyphenoxymethyl)-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-chloro-2-methoxyphenoxy)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.064528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8833867
• LogD (pH = 7.4): 1.8834581
• Log P: 1.8834674
• Molar Refractivity: 106.8404 cm^3
• Polarizability: 35.786022 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.94
• LOG S: -4.99
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6