({5-[4-(ethanesulfonyl)piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine

• ChemBase ID: 596023
• Molecular Formular: C12H21N5O4S
• Molecular Mass: 331.39124
• Monoisotopic Mass: 331.13142518
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1CCN(S(=O)(=O)CC)CC1
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)C(=O)c1nnc(o1)CN(C)C
• InChI: InChI=1S/C12H21N5O4S/c1-4-22(19,20)17-7-5-16(6-8-17)12(18)11-14-13-10(21-11)9-15(2)3/h4-9H2,1-3H3
• InChIKey: UGSWVAYXPKAPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[4-(ethanesulfonyl)piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[4-(ethanesulfonyl)piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)dimethylamine
• Synonyms: 1-(5-{[4-(ethylsulfonyl)piperazin-1-yl]carbonyl}-1,3,4-oxadiazol-2-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.0170243
• LogD (pH = 7.4): -2.3010955
• Log P: -2.277164
• Molar Refractivity: 81.997 cm^3
• Polarizability: 31.16034 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.15
• LOG S: -1.94
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4