4-{2-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 553043
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c1(c2n(ccn2)CCc2ccc(S(=O)(=O)N)cc2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H18N4O3S/c1-2-13-11-15(23-19-13)16-18-8-10-20(16)9-7-12-3-5-14(6-4-12)24(17,21)22/h3-6,8,10-11H,2,7,9H2,1H3,(H2,17,21,22)
• InChIKey: ZBKDZFQYKTXOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3917675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7948573
• LogD (pH = 7.4): 1.8378599
• Log P: 1.8388398
• Molar Refractivity: 101.0745 cm^3
• Polarizability: 35.433094 Å^3
• Polar Surface Area: 104.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.11
• Polar Surface Area: 104.01 Å^2
• Rotatable Bonds: 6