[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methanamine

• ChemBase编号: 123711
• 分子式: C8H8N4O
• 平均质量: 176.17532
• 单一同位素质量: 176.0698109
• SMILES: n1c(noc1CN)c1cnccc1
• Canonical SMILES: NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C8H8N4O/c9-4-7-11-8(12-13-7)6-2-1-3-10-5-6/h1-3,5H,4,9H2
• InChIKey: YMSAQOZOTRIKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC传统名: [3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methanamine
• 别名: (3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl)methanamine; 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methanamine; (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methylamine

登记号

• MDL号: MFCD08059870
• PubChem SID: 162218064
• PubChem CID: 23008080

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.401427
• LogD (pH = 7.4): 0.0341291
• Log P: 0.21371897
• 摩尔折射率: 57.7287 cm^3
• 极化性: 18.194786 Å^3
• 极化表面积: 77.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.859

产品相关信息

• 纯度: 95%