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

• ChemBase编号: 621143
• 分子式: C10H11N5O3S
• 平均质量: 281.29104
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxoacetamide
• 别名: 2-(2-furyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxoacetamide

理论计算性质

JChem

• 摩尔折射率: 81.3665 cm^3
• 极化性: 25.511457 Å^3
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.460786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20143561
• LogD (pH = 7.4): 0.2014026
• Log P: 0.20143606

Provided by Chembridge

• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.37