4-[(4-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-sulfonamide

• ChemBase ID: 513564
• Molecular Formular: C17H26FN3O3S
• Molecular Mass: 371.4700432
• Monoisotopic Mass: 371.16789093
• SMILES: S(=O)(=O)(N1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C)N(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H26FN3O3S/c1-13(2)16-12-20(25(23,24)19(3)4)10-9-17(22)21(16)11-14-5-7-15(18)8-6-14/h5-8,13,16H,9-12H2,1-4H3
• InChIKey: DKVIVYKECUFMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-sulfonamide
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-3-isopropyl-N,N-dimethyl-5-oxo-1,4-diazepane-1-sulfonamide
• Synonyms: 4-(4-fluorobenzyl)-3-isopropyl-N,N-dimethyl-5-oxo-1,4-diazepane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2585248
• LogD (pH = 7.4): 1.2585262
• Log P: 1.2585262
• Molar Refractivity: 95.1024 cm^3
• Polarizability: 37.615353 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.98
• LOG S: -2.75
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3