N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase ID: 583746
• Molecular Formular: C14H15F4N3O2
• Molecular Mass: 333.2814128
• Monoisotopic Mass: 333.11003962
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1cc(ccc1F)C(F)(F)F)C
• InChI: InChI=1S/C14H15F4N3O2/c1-8-7-19-12(22)4-5-21(8)13(23)20-11-6-9(14(16,17)18)2-3-10(11)15/h2-3,6,8H,4-5,7H2,1H3,(H,19,22)(H,20,23)
• InChIKey: LZEXRLIQSVBCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• Synonyms: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.223511
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.722092
• LogD (pH = 7.4): 1.7220316
• Log P: 1.7220927
• Molar Refractivity: 75.5339 cm^3
• Polarizability: 27.128424 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.1
• LOG S: -2.57
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2