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

• ChemBase编号: 741998
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1c(noc1CN(C(=O)Cc1cnccc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)Cc1cccnc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H15N5O2/c1-21(15(22)8-12-4-2-6-17-9-12)11-14-19-16(20-23-14)13-5-3-7-18-10-13/h2-7,9-10H,8,11H2,1H3
• InChIKey: HFSBDPKLYDYXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8115539
• LogD (pH = 7.4): 0.8977744
• Log P: 0.8990028
• 摩尔折射率: 94.6342 cm^3
• 极化性: 32.10117 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.7
• LOG S: -0.75
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5