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

• ChemBase ID: 673879
• Molecular Formular: C23H28N2O5S2
• Molecular Mass: 476.60882
• Monoisotopic Mass: 476.14396401
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)C
• InChI: InChI=1S/C23H28N2O5S2/c1-17-23(18(2)30-24-17)32(26,27)25(16-21-8-4-11-28-21)15-19-6-3-7-20(14-19)29-12-10-22-9-5-13-31-22/h3,5-7,9,13-14,21H,4,8,10-12,15-16H2,1-2H3
• InChIKey: RVXKVRHCERGIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.63351
• LogD (pH = 7.4): 3.6335123
• Log P: 3.6335123
• Molar Refractivity: 124.8909 cm^3
• Polarizability: 48.315197 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: 4.67
• LOG S: -4.63
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 9