2-acetamido-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 449051
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(noc1CN(C(=O)CNC(=O)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)CNC(=O)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4O3/c1-3-9-20(15(22)10-17-12(2)21)11-14-18-16(19-23-14)13-7-5-4-6-8-13/h3-8H,1,9-11H2,2H3,(H,17,21)
• InChIKey: JNYWLEAFIOEKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-acetamido-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: 2-(acetylamino)-N-allyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.6654625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.259121
• LogD (pH = 7.4): 1.2591188
• Log P: 1.259121
• 摩尔折射率: 96.1923 cm^3
• 极化性: 32.64004 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.1
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7