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

• ChemBase ID: 621143
• Molecular Formular: C10H11N5O3S
• Molecular Mass: 281.29104
• Monoisotopic Mass: 281.05826024
• SMILES: c1(n(nnn1)C)SCCNC(=O)C(=O)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)NCCSc1nnnn1C
• InChI: InChI=1S/C10H11N5O3S/c1-15-10(12-13-14-15)19-6-4-11-9(17)8(16)7-3-2-5-18-7/h2-3,5H,4,6H2,1H3,(H,11,17)
• InChIKey: ZYTUJDVXCSFNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.3665 cm^3
• Polarizability: 25.511457 Å^3
• Polar Surface Area: 102.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.460786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20143561
• LogD (pH = 7.4): 0.2014026
• Log P: 0.20143606

供应商提供(Chembridge)

• Polar Surface Area: 102.91 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: -0.23
• LOG S: -2.37