N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2-(pyridin-3-yl)acetamide

• ChemBase编号: 794614
• 分子式: C12H12N4O3
• 平均质量: 260.24868
• 单一同位素质量: 260.09094026
• SMILES: C(=O)(C(=O)c1cnccc1)N(CCc1ncon1)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccnc1)CCc1nocn1
• InChI: InChI=1S/C12H12N4O3/c1-16(6-4-10-14-8-19-15-10)12(18)11(17)9-3-2-5-13-7-9/h2-3,5,7-8H,4,6H2,1H3
• InChIKey: QRPYTSFFRYSOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-oxo-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.06605587
• LogD (pH = 7.4): -0.06267962
• Log P: -0.06263636
• 摩尔折射率: 67.1532 cm^3
• 极化性: 24.70354 Å^3
• 极化表面积: 89.19 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: -0.86
• LOG S: -1.67
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5