1-(1-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase ID: 791858
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(c1cc(oc1C)c1oncc1)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)S(=O)(=O)c1cc(oc1C)c1ccno1
• InChI: InChI=1S/C17H21N3O5S/c1-12-16(10-15(24-12)14-6-7-18-25-14)26(22,23)19-8-2-4-13(11-19)20-9-3-5-17(20)21/h6-7,10,13H,2-5,8-9,11H2,1H3
• InChIKey: HIEKVEIFDZTJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[2-methyl-5-(1,2-oxazol-5-yl)furan-3-ylsulfonyl]piperidin-3-yl}pyrrolidin-2-one
• Synonyms: 1-{1-[(5-isoxazol-5-yl-2-methyl-3-furyl)sulfonyl]piperidin-3-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15631448
• LogD (pH = 7.4): 0.15631492
• Log P: 0.15631492
• Molar Refractivity: 94.4024 cm^3
• Polarizability: 37.602806 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.99
• LOG S: -2.81
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 3