ethyl 2-{1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl}acetate

• ChemBase ID: 790136
• Molecular Formular: C13H20N2O5S
• Molecular Mass: 316.3733
• Monoisotopic Mass: 316.10929275
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C13H20N2O5S/c1-3-19-13(16)8-11-6-4-5-7-15(11)21(17,18)12-9-14-20-10(12)2/h9,11H,3-8H2,1-2H3
• InChIKey: HAUOQDAMPLSSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-[1-(5-methyl-1,2-oxazol-4-ylsulfonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(5-methyl-4-isoxazolyl)sulfonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7185666
• LogD (pH = 7.4): 0.7185667
• Log P: 0.7185667
• Molar Refractivity: 76.7149 cm^3
• Polarizability: 30.128485 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.19
• LOG S: -2.52
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 5