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

• ChemBase ID: 379923
• Molecular Formular: C16H15F2N5O3
• Molecular Mass: 363.3188064
• Monoisotopic Mass: 363.11429581
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(c1ncnn1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NC(c1ncnn1C)C
• InChI: InChI=1S/C16H15F2N5O3/c1-9(15-19-8-20-23(15)2)21-16(24)13-6-10(26-22-13)7-25-14-11(17)4-3-5-12(14)18/h3-6,8-9H,7H2,1-2H3,(H,21,24)
• InChIKey: RCPXODPYTBTWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.160519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6778672
• LogD (pH = 7.4): 1.6779017
• Log P: 1.677909
• Molar Refractivity: 99.0002 cm^3
• Polarizability: 31.867037 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.01
• LOG S: -3.15
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6