1-{1-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase ID: 526439
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(S(=O)(=O)N2CCC(N3C(=O)CCC3)CC2)c2c(c(cc1C)C)non2
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)S(=O)(=O)c1c(C)cc(c2c1non2)C
• InChI: InChI=1S/C17H22N4O4S/c1-11-10-12(2)17(16-15(11)18-25-19-16)26(23,24)20-8-5-13(6-9-20)21-7-3-4-14(21)22/h10,13H,3-9H2,1-2H3
• InChIKey: SLQXKXYVNJDBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[1-(5,7-dimethyl-2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]pyrrolidin-2-one
• Synonyms: 1-{1-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8841975
• LogD (pH = 7.4): 0.8841976
• Log P: 0.8841976
• Molar Refractivity: 96.7861 cm^3
• Polarizability: 38.16896 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.78
• LOG S: -3.48
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 2