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

• ChemBase编号: 144113
• 分子式: C5H9N3O2
• 平均质量: 143.14386
• 单一同位素质量: 143.06947654
• SMILES: COCc1nc(no1)CN
• Canonical SMILES: COCc1nc(no1)CN
• InChI: InChI=1S/C5H9N3O2/c1-9-3-5-7-4(2-6)8-10-5/h2-3,6H2,1H3
• InChIKey: FRXKNDQQHJFIIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 893748-77-1
• MDL号: MFCD06804365
• PubChem SID: 162238330
• PubChem CID: 20099236

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5548303
• LogD (pH = 7.4): -0.9505519
• Log P: -0.6254233
• 摩尔折射率: 35.5523 cm^3
• 极化性: 13.273873 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H9N3O2

详细说明

Sigma Aldrich - CBR00369

Other Notes
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