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

• ChemBase编号: 656413
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1c(noc1CN(C(=O)COCc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)COCc1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-22(17(23)13-24-12-14-7-3-2-4-8-14)11-16-20-18(21-25-16)15-9-5-6-10-19-15/h2-10H,11-13H2,1H3
• InChIKey: RVESHBXHSHRJCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.760185
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2100368
• LogD (pH = 7.4): 2.2100368
• Log P: 2.2100368
• 摩尔折射率: 102.7632 cm^3
• 极化性: 35.536594 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.65
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7