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

• ChemBase编号: 737222
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1c(noc1CNc1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: Cc1ccccc1NCc1onc(n1)Cc1cccnc1
• InChI: InChI=1S/C16H16N4O/c1-12-5-2-3-7-14(12)18-11-16-19-15(20-21-16)9-13-6-4-8-17-10-13/h2-8,10,18H,9,11H2,1H3
• InChIKey: IBCLMPDRMMXMCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.80502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6789749
• LogD (pH = 7.4): 2.824328
• Log P: 2.826633
• 摩尔折射率: 83.0381 cm^3
• 极化性: 30.229502 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.04
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5