[1-(ethylsulfanyl)propan-2-yl]({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 752669
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: n1c(noc1CNC(CSCC)C)c1cnccc1
• Canonical SMILES: CCSCC(NCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C13H18N4OS/c1-3-19-9-10(2)15-8-12-16-13(17-18-12)11-5-4-6-14-7-11/h4-7,10,15H,3,8-9H2,1-2H3
• InChIKey: FGRAWGZTZPCVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(ethylsulfanyl)propan-2-yl]({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: [1-(ethylsulfanyl)propan-2-yl]({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 1-(ethylthio)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22694843
• LogD (pH = 7.4): 1.7571177
• Log P: 1.996917
• 摩尔折射率: 88.8458 cm^3
• 极化性: 30.456366 Å^3
• 极化表面积: 63.84 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.53
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 7