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

• ChemBase编号: 450112
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(nc(on1)CCNC(CSC)C)c1ncccc1
• Canonical SMILES: CSCC(NCCc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C13H18N4OS/c1-10(9-19-2)14-8-6-12-16-13(17-18-12)11-5-3-4-7-15-11/h3-5,7,10,14H,6,8-9H2,1-2H3
• InChIKey: NTJSXOCTURFGQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8505668
• LogD (pH = 7.4): 0.5810608
• Log P: 2.3397558
• 摩尔折射率: 88.3754 cm^3
• 极化性: 30.385443 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: 0.83
• LOG S: -0.93
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 7