N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-sulfonamide

• ChemBase ID: 757403
• Molecular Formular: C25H29FN2O5S
• Molecular Mass: 488.5715632
• Monoisotopic Mass: 488.17812126
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(CC1OCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: Fc1ccccc1CCOc1cccc(c1)CN(S(=O)(=O)c1c(C)noc1C)CC1CCCO1
• InChI: InChI=1S/C25H29FN2O5S/c1-18-25(19(2)33-27-18)34(29,30)28(17-23-10-6-13-31-23)16-20-7-5-9-22(15-20)32-14-12-21-8-3-4-11-24(21)26/h3-5,7-9,11,15,23H,6,10,12-14,16-17H2,1-2H3
• InChIKey: UYMDLUFKHVUGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-sulfonamide
• Synonyms: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-3,5-dimethyl-N-(tetrahydro-2-furanylmethyl)-4-isoxazolesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8633306
• LogD (pH = 7.4): 3.8633327
• Log P: 3.8633327
• Molar Refractivity: 128.107 cm^3
• Polarizability: 49.326466 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.71
• LOG S: -4.94
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 9