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

• ChemBase编号: 346259
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(onc1CCN(C(=O)CN1C(=O)CCCCCCC1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)CN1CCCCCCCC1=O
• InChI: InChI=1S/C18H28N4O3/c1-21(12-10-15-19-18(25-20-15)14-8-9-14)17(24)13-22-11-6-4-2-3-5-7-16(22)23/h14H,2-13H2,1H3
• InChIKey: AGSJSPQOARHGJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.50877
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6885049
• LogD (pH = 7.4): 1.688505
• Log P: 1.688505
• 摩尔折射率: 94.5375 cm^3
• 极化性: 35.8398 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.48
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6