5-(2,6-difluorophenoxymethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 387344
• Molecular Formular: C18H18F2N4O3
• Molecular Mass: 376.3573264
• Monoisotopic Mass: 376.1346969
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C18H18F2N4O3/c1-11-8-12(2)24(22-11)7-6-21-18(25)16-9-13(27-23-16)10-26-17-14(19)4-3-5-15(17)20/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,25)
• InChIKey: KCVUTZJPUSNULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenoxymethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(2,6-difluorophenoxymethyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.160811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1276977
• LogD (pH = 7.4): 2.1306329
• Log P: 2.1306772
• Molar Refractivity: 105.2228 cm^3
• Polarizability: 34.4159 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.31
• LOG S: -6.11
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7