N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 475584
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S(=O)(=O)(NCc1nc(no1)COC)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: COCc1noc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H20N4O5S/c1-24-11-14-18-15(25-19-14)10-17-26(22,23)13-6-4-5-12(9-13)16(21)20-7-2-3-8-20/h4-6,9,17H,2-3,7-8,10-11H2,1H3
• InChIKey: NRLVYXICMFGPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49816066
• LogD (pH = 7.4): 0.4967893
• Log P: 0.49817827
• Molar Refractivity: 95.1589 cm^3
• Polarizability: 36.15312 Å^3
• Polar Surface Area: 114.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.44
• LOG S: -2.91
• Polar Surface Area: 114.63 Å^2
• Rotatable Bonds: 6