1-(4-methylbenzenesulfonyl)-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase ID: 676212
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(oc2)C(C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H25N3O3S/c1-14(2)18-19-16(13-24-18)12-20-8-10-21(11-9-20)25(22,23)17-6-4-15(3)5-7-17/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: WOAFXQSLFWRSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC Traditional name: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-(4-methylbenzenesulfonyl)piperazine
• Synonyms: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-[(4-methylphenyl)sulfonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.456835
• LogD (pH = 7.4): 2.5009997
• Log P: 2.5015929
• Molar Refractivity: 97.5425 cm^3
• Polarizability: 38.40249 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -2.86
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4