2-hydroxy-4-(methylsulfanyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}butanamide

• ChemBase编号: 550833
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(nc(on1)CCNC(=O)C(CCSC)O)c1ncccc1
• Canonical SMILES: CSCCC(C(=O)NCCc1onc(n1)c1ccccn1)O
• InChI: InChI=1S/C14H18N4O3S/c1-22-9-6-11(19)14(20)16-8-5-12-17-13(18-21-12)10-4-2-3-7-15-10/h2-4,7,11,19H,5-6,8-9H2,1H3,(H,16,20)
• InChIKey: RPRBAYMEPCHUIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.140334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.005965
• LogD (pH = 7.4): 1.0059643
• Log P: 1.005965
• 摩尔折射率: 94.7847 cm^3
• 极化性: 32.65234 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.12
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 8