5-(methoxymethyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 817890
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(nnc(o1)COC)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C13H16N4O3/c1-17(8-6-10-5-3-4-7-14-10)13(18)12-16-15-11(20-12)9-19-2/h3-5,7H,6,8-9H2,1-2H3
• InChIKey: CEJVPCFZUBMHDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6395215
• LogD (pH = 7.4): -0.5961331
• Log P: -0.5955486
• 摩尔折射率: 72.8596 cm^3
• 极化性: 26.961493 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.29
• LOG S: -0.98
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6