5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 401197
• Molecular Formular: C9H16N4O3S
• Molecular Mass: 260.31334
• Monoisotopic Mass: 260.09431139
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1oc(nn1)C
• Canonical SMILES: Cc1nnc(o1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H16N4O3S/c1-8-11-12-9(16-8)10-4-7-17(14,15)13-5-2-3-6-13/h2-7H2,1H3,(H,10,12)
• InChIKey: LADJAALTQLJJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.365965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4666584
• LogD (pH = 7.4): -1.4667019
• Log P: -1.4666573
• Molar Refractivity: 64.6475 cm^3
• Polarizability: 24.14644 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.05
• LOG S: -2.29
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4