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

• ChemBase编号: 415822
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1c(onc1C(C)C)C(NC(Cc1ncccc1C)C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(c1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H24N4O/c1-10(2)15-19-16(21-20-15)13(5)18-12(4)9-14-11(3)7-6-8-17-14/h6-8,10,12-13,18H,9H2,1-5H3
• InChIKey: NKDNGRPRIYOTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methylpyridin-2-yl)propan-2-yl]({1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: [1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl][1-(3-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-methyl-2-pyridinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7212307
• LogD (pH = 7.4): 3.2430992
• Log P: 3.4584408
• 摩尔折射率: 83.6617 cm^3
• 极化性: 31.995388 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -0.47
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6