1-[4-(2-methoxyethyl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 537071
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(CC1)CCOC)c1cscc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C16H22N4O3S/c1-22-10-9-19-5-7-20(8-6-19)15(21)3-2-14-17-18-16(23-14)13-4-11-24-12-13/h4,11-12H,2-3,5-10H2,1H3
• InChIKey: NTAZSVIUGDMQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyethyl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(2-methoxyethyl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 1-(2-methoxyethyl)-4-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.306244
• LogD (pH = 7.4): 0.018364377
• Log P: 0.1483788
• Molar Refractivity: 103.2342 cm^3
• Polarizability: 35.55608 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.0
• LOG S: -1.1
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6