5-(2,6-difluorophenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 508407
• Molecular Formular: C16H15F2N5O3
• Molecular Mass: 363.3188064
• Monoisotopic Mass: 363.11429581
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1noc(c1)COc1c(F)cccc1F)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H15F2N5O3/c1-8(15-20-9(2)21-22-15)19-16(24)13-6-10(26-23-13)7-25-14-11(17)4-3-5-12(14)18/h3-6,8H,7H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: MYAXCUKAJHRLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1287832
• LogD (pH = 7.4): 2.1193416
• Log P: 2.1291974
• Molar Refractivity: 88.4086 cm^3
• Polarizability: 31.868303 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.13
• LOG S: -3.27
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 6