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

• ChemBase ID: 690279
• Molecular Formular: C17H16ClFN4O3
• Molecular Mass: 378.7853432
• Monoisotopic Mass: 378.08949629
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H16ClFN4O3/c1-23(5-4-11-8-20-21-9-11)17(24)15-7-13(26-22-15)10-25-16-3-2-12(19)6-14(16)18/h2-3,6-9H,4-5,10H2,1H3,(H,20,21)
• InChIKey: XYYIZVRGXCHVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.572361
• LogD (pH = 7.4): 2.5725
• Log P: 2.572502
• Molar Refractivity: 95.0293 cm^3
• Polarizability: 34.92886 Å^3
• Polar Surface Area: 84.25 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: 1.57
• LOG S: -4.74
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 7