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

• ChemBase编号: 687013
• 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)C)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)CC=C(C)C
• InChI: InChI=1S/C14H18N4O/c1-11(2)6-8-18(3)10-13-16-14(17-19-13)12-5-4-7-15-9-12/h4-7,9H,8,10H2,1-3H3
• InChIKey: XSBNXNANVHUPHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9594786
• LogD (pH = 7.4): 2.2447226
• Log P: 2.3589966
• 摩尔折射率: 86.9162 cm^3
• 极化性: 28.9965 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.93
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5