2-methyl-N-{[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}aniline

• ChemBase编号: 327406
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(nc(on1)CNc1c(C)cccc1)c1ncccc1C
• Canonical SMILES: Cc1ccccc1NCc1onc(n1)c1ncccc1C
• InChI: InChI=1S/C16H16N4O/c1-11-6-3-4-8-13(11)18-10-14-19-16(20-21-14)15-12(2)7-5-9-17-15/h3-9,18H,10H2,1-2H3
• InChIKey: CKDBRZKQGDIVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.804136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7504632
• LogD (pH = 7.4): 3.7507713
• Log P: 3.7507753
• 摩尔折射率: 93.7721 cm^3
• 极化性: 30.933321 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: 2.04
• LOG S: -2.99
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4