1-ethyl-4-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1H-inden-2-yl}piperazine

• ChemBase ID: 436175
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(C2(N3CCN(CC3)CC)Cc3c(C2)cccc3)nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC
• InChI: InChI=1S/C20H28N4O2/c1-3-23-9-11-24(12-10-23)20(14-16-6-4-5-7-17(16)15-20)19-21-18(22-26-19)8-13-25-2/h4-7H,3,8-15H2,1-2H3
• InChIKey: GIQSOPZZTBMZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1H-inden-2-yl}piperazine
• IUPAC Traditional name: 1-ethyl-4-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1,3-dihydroinden-2-yl}piperazine
• Synonyms: 1-ethyl-4-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1H-inden-2-yl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.36229977
• LogD (pH = 7.4): 2.105591
• Log P: 2.668237
• Molar Refractivity: 103.5069 cm^3
• Polarizability: 39.178005 Å^3
• Polar Surface Area: 54.63 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: 2.01
• LOG S: -2.51
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6