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

• ChemBase编号: 650090
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CN1C(=O)CCCCCCC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCCCCCC1=O)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H30N4O3/c1-2-22(13-16-20-19(26-21-16)15-9-8-10-15)18(25)14-23-12-7-5-3-4-6-11-17(23)24/h15H,2-14H2,1H3
• InChIKey: AKLMLQKKIRNHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(2-oxoazonan-1-yl)acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(2-oxoazonan-1-yl)acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-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): 2.2677479
• LogD (pH = 7.4): 2.267748
• Log P: 2.267748
• 摩尔折射率: 99.1877 cm^3
• 极化性: 37.67121 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: 2.49
• LOG S: -3.97
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6