N-cyclooctyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 849113
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)NC1CCCCCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C16H24N2O3/c1-21-14-10-7-11-18(16(14)20)12-15(19)17-13-8-5-3-2-4-6-9-13/h7,10-11,13H,2-6,8-9,12H2,1H3,(H,17,19)
• InChIKey: AVJRKQWQDNGFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-cyclooctyl-2-(3-methoxy-2-oxopyridin-1-yl)acetamide
• 别名: N-cyclooctyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.472928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6896657
• LogD (pH = 7.4): 1.6896657
• Log P: 1.6896657
• 摩尔折射率: 82.6803 cm^3
• 极化性: 31.378796 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.08
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4