2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoacetamide

• ChemBase ID: 319624
• Molecular Formular: C17H24FN3O2
• Molecular Mass: 321.3897632
• Monoisotopic Mass: 321.18525524
• SMILES: N1(C(=O)C(=O)N)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)C(=O)N)C
• InChI: InChI=1S/C17H24FN3O2/c1-12(2)15-11-21(17(23)16(19)22)9-3-8-20(15)10-13-4-6-14(18)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3,(H2,19,22)
• InChIKey: GBQMMRZTWLBNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoacetamide
• IUPAC Traditional name: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-oxoacetamide
• Synonyms: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5820595
• LogD (pH = 7.4): 1.1369818
• Log P: 1.6480399
• Molar Refractivity: 87.0353 cm^3
• Polarizability: 33.476265 Å^3
• Polar Surface Area: 66.64 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: 1.29
• LOG S: -2.65
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4