N,N-dimethyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase编号: 641122
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(nc(no1)Cc1cnccc1)c1c(N(C)C)cccc1
• Canonical SMILES: CN(c1ccccc1c1onc(n1)Cc1cccnc1)C
• InChI: InChI=1S/C16H16N4O/c1-20(2)14-8-4-3-7-13(14)16-18-15(19-21-16)10-12-6-5-9-17-11-12/h3-9,11H,10H2,1-2H3
• InChIKey: AKJFKDSERFLLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
• IUPAC传统名: N,N-dimethyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
• 别名: N,N-dimethyl-2-[3-(3-pyridinylmethyl)-1,2,4-oxadiazol-5-yl]aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9839272
• LogD (pH = 7.4): 3.129427
• Log P: 3.1317337
• 摩尔折射率: 93.3937 cm^3
• 极化性: 30.991335 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -1.86
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4