(2S)-2-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 663830
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(noc1c1cnc(N[C@@H](CCSC)CO)cc1)c1c(C)cccc1
• Canonical SMILES: CSCC[C@H](Nc1ccc(cn1)c1onc(n1)c1ccccc1C)CO
• InChI: InChI=1S/C19H22N4O2S/c1-13-5-3-4-6-16(13)18-22-19(25-23-18)14-7-8-17(20-11-14)21-15(12-24)9-10-26-2/h3-8,11,15,24H,9-10,12H2,1-2H3,(H,20,21)/t15-/m0/s1
• InChIKey: XXNWYLWFJIAGSR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-4-(methylthio)-1-butanol

理论计算性质

JChem

• Acid pKa: 15.103353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8721123
• LogD (pH = 7.4): 3.9812596
• Log P: 3.982855
• 摩尔折射率: 128.3782 cm^3
• 极化性: 40.886845 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -5.37
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 7