{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine

• ChemBase ID: 428214
• Molecular Formular: C11H13N7O2S
• Molecular Mass: 307.33162
• Monoisotopic Mass: 307.08514369
• SMILES: c1(nc(on1)CNCCSc1n(nnn1)C)c1occc1
• Canonical SMILES: Cn1nnnc1SCCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C11H13N7O2S/c1-18-11(14-16-17-18)21-6-4-12-7-9-13-10(15-20-9)8-3-2-5-19-8/h2-3,5,12H,4,6-7H2,1H3
• InChIKey: AROXALRCTWORBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• IUPAC Traditional name: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• Synonyms: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3381925
• LogD (pH = 7.4): 0.9872117
• Log P: 1.1179999
• Molar Refractivity: 101.0521 cm^3
• Polarizability: 29.258457 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.6
• LOG S: -0.94
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 7