ethyl 4-{3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine-1-carboxylate

• ChemBase ID: 365386
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(C(=O)OCC)CC1)c1cscc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C16H20N4O4S/c1-2-23-16(22)20-8-6-19(7-9-20)14(21)4-3-13-17-18-15(24-13)12-5-10-25-11-12/h5,10-11H,2-4,6-9H2,1H3
• InChIKey: MMOQFDRTEPSZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39834768
• LogD (pH = 7.4): 0.39834774
• Log P: 0.39834774
• Molar Refractivity: 102.8341 cm^3
• Polarizability: 35.30928 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.66
• LOG S: -3.73
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4