methyl({3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 285260
• 分子式: C10H19N3O2
• 平均质量: 213.27676
• 单一同位素质量: 213.14772686
• SMILES: n1c(noc1CNC)C(OCC(C)C)C
• Canonical SMILES: CNCc1onc(n1)C(OCC(C)C)C
• InChI: InChI=1S/C10H19N3O2/c1-7(2)6-14-8(3)10-12-9(5-11-4)15-13-10/h7-8,11H,5-6H2,1-4H3
• InChIKey: OQNKVNWMYAFYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl({3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: methyl({3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl}methyl)amine

登记号

• MDL号: MFCD20731224
• PubChem SID: 180670791
• PubChem CID: 56828122

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03389806
• LogD (pH = 7.4): 1.3567452
• Log P: 1.5148671
• 摩尔折射率: 58.565 cm^3
• 极化性: 22.406229 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.286

产品相关信息

• 纯度: 95%