3-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(1,2-oxazol-5-ylmethyl)benzamide

• ChemBase ID: 637223
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(N1CC(CC1)COC)c1cc(C(=O)NCc2oncc2)ccc1
• Canonical SMILES: COCC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccno1
• InChI: InChI=1S/C17H21N3O5S/c1-24-12-13-6-8-20(11-13)26(22,23)16-4-2-3-14(9-16)17(21)18-10-15-5-7-19-25-15/h2-5,7,9,13H,6,8,10-12H2,1H3,(H,18,21)
• InChIKey: WRMRRWYMZIOYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(1,2-oxazol-5-ylmethyl)benzamide
• IUPAC Traditional name: 3-[3-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-N-(1,2-oxazol-5-ylmethyl)benzamide
• Synonyms: N-(isoxazol-5-ylmethyl)-3-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.668298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12873921
• LogD (pH = 7.4): 0.12873942
• Log P: 0.12873963
• Molar Refractivity: 96.5102 cm^3
• Polarizability: 36.977116 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.28
• LOG S: -3.52
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6