N-methyl-2-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)acetamide

• ChemBase编号: 481872
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-20-18(25)13-22-16-11-10-15(12-21-16)19-23-17(24-26-19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9,13H2,1H3,(H,20,25)(H,21,22)
• InChIKey: IHPIYJZCKDGYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)acetamide
• IUPAC传统名: N-methyl-2-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)acetamide
• 别名: N-methyl-2-({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 14.614831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8167033
• LogD (pH = 7.4): 2.9191644
• Log P: 2.9206493
• 摩尔折射率: 111.4779 cm^3
• 极化性: 37.656757 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.08
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 8