{[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编号: 428214
• 分子式: C11H13N7O2S
• 平均质量: 307.33162
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3381925
• LogD (pH = 7.4): 0.9872117
• Log P: 1.1179999
• 摩尔折射率: 101.0521 cm^3
• 极化性: 29.258457 Å^3
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.94
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 7