N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-oxoazonan-1-yl)acetamide

• ChemBase编号: 665486
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(noc1C)CN(C(=O)CN1C(=O)CCCCCCC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCCCCCC1=O)Cc1noc(n1)C
• InChI: InChI=1S/C16H26N4O3/c1-3-19(11-14-17-13(2)23-18-14)16(22)12-20-10-8-6-4-5-7-9-15(20)21/h3-12H2,1-2H3
• InChIKey: STYXNGPODIXPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-oxoazonan-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-oxoazonan-1-yl)acetamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-oxoazonan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.40167
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1323116
• LogD (pH = 7.4): 1.1323117
• Log P: 1.1323117
• 摩尔折射率: 87.1875 cm^3
• 极化性: 32.89235 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.88
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5