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

• ChemBase编号: 566594
• 分子式: C13H14N4O2S
• 平均质量: 290.34086
• 单一同位素质量: 290.08374671
• SMILES: n1c(noc1CN(C(c1nccs1)C)C)c1occc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C13H14N4O2S/c1-9(13-14-5-7-20-13)17(2)8-11-15-12(16-19-11)10-4-3-6-18-10/h3-7,9H,8H2,1-2H3
• InChIKey: HUCQSBYSGOJZSR-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}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9854189
• LogD (pH = 7.4): 2.2979612
• Log P: 2.303837
• 摩尔折射率: 85.9877 cm^3
• 极化性: 28.907768 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.36
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5