N-cyclooctyl-2-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)acetamide

• ChemBase编号: 562424
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: n1c(noc1CNCC(=O)NC1CCCCCCC1)COC
• Canonical SMILES: COCc1noc(n1)CNCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C15H26N4O3/c1-21-11-13-18-15(22-19-13)10-16-9-14(20)17-12-7-5-3-2-4-6-8-12/h12,16H,2-11H2,1H3,(H,17,20)
• InChIKey: YSLYPKMRUCRZRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.751313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85555804
• LogD (pH = 7.4): 1.2626191
• Log P: 1.271311
• 摩尔折射率: 83.3466 cm^3
• 极化性: 32.119335 Å^3
• 极化表面积: 89.28 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: 2
• Log P: 0.9
• LOG S: -2.23
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7