2,6-dimethyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}aniline

• ChemBase编号: 359911
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(onc1c1ccncc1)C(Nc1c(cccc1C)C)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)Nc1c(C)cccc1C
• InChI: InChI=1S/C17H18N4O/c1-11-5-4-6-12(2)15(11)19-13(3)17-20-16(21-22-17)14-7-9-18-10-8-14/h4-10,13,19H,1-3H3
• InChIKey: AKWKYGOSOMMZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}aniline
• IUPAC传统名: 2,6-dimethyl-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}aniline
• 别名: (2,6-dimethylphenyl){1-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}amine

理论计算性质

JChem

• Acid pKa: 16.98519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.887382
• LogD (pH = 7.4): 3.8881483
• Log P: 3.888158
• 摩尔折射率: 98.638 cm^3
• 极化性: 32.766163 Å^3
• 极化表面积: 63.84 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: 1
• Log P: 2.44
• LOG S: -3.43
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4