2-[5-(1-phenylmethanesulfonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase ID: 458030
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: S(=O)(=O)(N1C(c2nc(no2)c2ncccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCCC1c1onc(n1)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c23-26(24,13-14-7-2-1-3-8-14)22-12-6-10-16(22)18-20-17(21-25-18)15-9-4-5-11-19-15/h1-5,7-9,11,16H,6,10,12-13H2
• InChIKey: HABJXWPTTJELJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-phenylmethanesulfonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC Traditional name: 2-[5-(1-phenylmethanesulfonylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• Synonyms: 2-{5-[1-(benzylsulfonyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7321484
• LogD (pH = 7.4): 2.7321484
• Log P: 2.7321484
• Molar Refractivity: 107.3209 cm^3
• Polarizability: 38.2285 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.24
• LOG S: -3.81
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4