4-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 851439
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H25N3O3S/c1-14-6-2-3-7-15(14)18-9-5-10-19(12-11-18)16(20)8-4-13-23(17,21)22/h2-3,6-7H,4-5,8-13H2,1H3,(H2,17,21,22)
• InChIKey: QJOKLAGPRXECGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4456946
• LogD (pH = 7.4): 0.57075554
• Log P: 0.57262737
• Molar Refractivity: 91.8005 cm^3
• Polarizability: 35.62152 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -2.41
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5