N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 435888
• Molecular Formular: C17H18F4N4O2
• Molecular Mass: 386.3440328
• Monoisotopic Mass: 386.13658872
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(NC(=O)N2CCCOC(C2)Cn2cccn2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F4N4O2/c18-13-7-12(17(19,20)21)8-14(9-13)23-16(26)24-4-2-6-27-15(10-24)11-25-5-1-3-22-25/h1,3,5,7-9,15H,2,4,6,10-11H2,(H,23,26)
• InChIKey: REWBIIIYOZYSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6629715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4759915
• LogD (pH = 7.4): 2.4761167
• Log P: 2.4761205
• Molar Refractivity: 102.1837 cm^3
• Polarizability: 32.924065 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -4.16
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4