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

• ChemBase编号: 383861
• 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)c1ncccc1
• Canonical SMILES: CN(C(=O)Cc1cccnc1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H15N5O2/c1-21(15(22)9-12-5-4-7-17-10-12)11-14-19-16(20-23-14)13-6-2-3-8-18-13/h2-8,10H,9,11H2,1H3
• InChIKey: YXWPJSRBSOKAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-2-(3-pyridinyl)-N-{[3-(2-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): 1.2044429
• LogD (pH = 7.4): 1.2849607
• Log P: 1.2861159
• 摩尔折射率: 94.2622 cm^3
• 极化性: 32.109142 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: 0.28
• LOG S: -1.71
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5