N-(5-fluoro-2-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase ID: 356924
• Molecular Formular: C14H18FN3O2
• Molecular Mass: 279.3100232
• Monoisotopic Mass: 279.13830505
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1cc(ccc1C)F
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C14H18FN3O2/c1-9-3-4-11(15)7-12(9)17-14(20)18-6-5-13(19)16-8-10(18)2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,19)(H,17,20)
• InChIKey: AGAQEVAUNZMYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.874327
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3576657
• LogD (pH = 7.4): 1.3576643
• Log P: 1.3576657
• Molar Refractivity: 74.6014 cm^3
• Polarizability: 27.523842 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.49
• LOG S: -1.66
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1