4-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 409968
• Molecular Formular: C16H24FN3O3S
• Molecular Mass: 357.4434632
• Monoisotopic Mass: 357.15224086
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24FN3O3S/c17-15-5-1-4-14(12-15)13-19-7-3-8-20(10-9-19)16(21)6-2-11-24(18,22)23/h1,4-5,12H,2-3,6-11,13H2,(H2,18,22,23)
• InChIKey: WJJDYTOBKXLCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.807823
• LogD (pH = 7.4): -0.23971675
• Log P: 0.03526084
• Molar Refractivity: 91.0898 cm^3
• Polarizability: 35.784973 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -2.28
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 6