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

• ChemBase编号: 534269
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(noc1CN(CC(=C)C)CC)c1ncccc1
• Canonical SMILES: CCN(Cc1onc(n1)c1ccccn1)CC(=C)C
• InChI: InChI=1S/C14H18N4O/c1-4-18(9-11(2)3)10-13-16-14(17-19-13)12-7-5-6-8-15-12/h5-8H,2,4,9-10H2,1,3H3
• InChIKey: LSVJDCXSDWAFNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8905938
• LogD (pH = 7.4): 2.4506896
• Log P: 2.716008
• 摩尔折射率: 85.6193 cm^3
• 极化性: 29.00471 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 1.94
• LOG S: -1.35
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5