dimethyl({[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl})amine hydrochloride

• ChemBase编号: 256009
• 分子式: C11H13ClN4O3
• 平均质量: 284.69892
• 单一同位素质量: 284.06761798
• SMILES: n1c(noc1CN(C)C)c1ccc([N+](=O)[O-])cc1.Cl
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)[N+](=O)[O-])C.Cl
• InChI: InChI=1S/C11H12N4O3.ClH/c1-14(2)7-10-12-11(13-18-10)8-3-5-9(6-4-8)15(16)17;/h3-6H,7H2,1-2H3;1H
• InChIKey: ASXRCIGMLGGKOY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10686714
• PubChem SID: 164311919
• PubChem CID: 43810607

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58808166
• LogD (pH = 7.4): 2.0239625
• Log P: 2.2032356
• 摩尔折射率: 77.2796 cm^3
• 极化性: 24.667974 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.178

产品相关信息

• 纯度: 95%