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

• ChemBase编号: 467876
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(noc1CN(CCN(CC)CC)CC)c1ncccc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccccn1)CCN(CC)CC
• InChI: InChI=1S/C16H25N5O/c1-4-20(5-2)11-12-21(6-3)13-15-18-16(19-22-15)14-9-7-8-10-17-14/h7-10H,4-6,11-13H2,1-3H3
• InChIKey: ACVDEBIUSBFKOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0888326
• LogD (pH = 7.4): 0.20123386
• Log P: 2.4509084
• 摩尔折射率: 99.6909 cm^3
• 极化性: 34.456734 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -0.32
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5