N-{4-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}methanesulfonamide

• ChemBase ID: 517160
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1(n(c2ccc(NS(=O)(=O)C)cc2)ccn1)C1COCC1
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cc1)n1ccnc1C1COCC1
• InChI: InChI=1S/C14H17N3O3S/c1-21(18,19)16-12-2-4-13(5-3-12)17-8-7-15-14(17)11-6-9-20-10-11/h2-5,7-8,11,16H,6,9-10H2,1H3
• InChIKey: LYPWLUXEEMBYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}methanesulfonamide
• IUPAC Traditional name: N-{4-[2-(oxolan-3-yl)imidazol-1-yl]phenyl}methanesulfonamide
• Synonyms: N-{4-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.436683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39608717
• LogD (pH = 7.4): 0.32118347
• Log P: 0.36495882
• Molar Refractivity: 89.126 cm^3
• Polarizability: 31.823284 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.07
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3