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

• ChemBase编号: 378280
• 分子式: C16H32N4O
• 平均质量: 296.45148
• 单一同位素质量: 296.25761166
• SMILES: n1c(onc1CCC(C)C)CN(CCN(CC)CC)CC
• Canonical SMILES: CCN(Cc1onc(n1)CCC(C)C)CCN(CC)CC
• InChI: InChI=1S/C16H32N4O/c1-6-19(7-2)11-12-20(8-3)13-16-17-15(18-21-16)10-9-14(4)5/h14H,6-13H2,1-5H3
• InChIKey: OMYSMCFZIKDLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)ethyl](ethyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [2-(diethylamino)ethyl](ethyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N,N,N'-triethyl-N'-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2796158
• LogD (pH = 7.4): 1.0036378
• Log P: 3.251602
• 摩尔折射率: 89.8106 cm^3
• 极化性: 34.188717 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -0.88
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6