{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-(pyrrolidine-1-sulfonyl)ethyl]amine

• ChemBase ID: 541691
• Molecular Formular: C13H18N4O4S
• Molecular Mass: 326.37142
• Monoisotopic Mass: 326.10487608
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1nc(no1)c1occc1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C13H18N4O4S/c18-22(19,17-6-1-2-7-17)9-5-14-10-12-15-13(16-21-12)11-4-3-8-20-11/h3-4,8,14H,1-2,5-7,9-10H2
• InChIKey: ZRQJJRKNRLNFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4514208
• LogD (pH = 7.4): 0.30018973
• Log P: 0.3267574
• Molar Refractivity: 90.6072 cm^3
• Polarizability: 31.703161 Å^3
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.89
• LOG S: -1.33
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 6