1-[(4-fluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 548142
• Molecular Formular: C19H27FN4O2S
• Molecular Mass: 394.5066832
• Monoisotopic Mass: 394.18387534
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C19H27FN4O2S/c1-15(2)18-12-24(27(25,26)19-13-22(3)14-21-19)10-4-9-23(18)11-16-5-7-17(20)8-6-16/h5-8,13-15,18H,4,9-12H2,1-3H3
• InChIKey: LGWQIPXDVPIXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(1-methylimidazol-4-ylsulfonyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94013435
• LogD (pH = 7.4): 2.5193214
• Log P: 2.804617
• Molar Refractivity: 105.3332 cm^3
• Polarizability: 40.8407 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.06
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4