N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 859740
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)nonc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1nonc1)C
• InChI: InChI=1S/C12H14N4O2/c1-3-9-4-5-10(13-6-9)8-16(2)12(17)11-7-14-18-15-11/h4-7H,3,8H2,1-2H3
• InChIKey: YQGLEIWPYUHPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74336636
• LogD (pH = 7.4): 0.79154354
• Log P: 0.79219645
• 摩尔折射率: 66.5041 cm^3
• 极化性: 24.32887 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -0.45
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4