N-[3-(cyclohexyloxy)propyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 683826
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: n1(c(=O)cccc1)CC(=O)NCCCOC1CCCCC1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCCCOC1CCCCC1
• InChI: InChI=1S/C16H24N2O3/c19-15(13-18-11-5-4-9-16(18)20)17-10-6-12-21-14-7-2-1-3-8-14/h4-5,9,11,14H,1-3,6-8,10,12-13H2,(H,17,19)
• InChIKey: XAOTVFDDIDFTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[3-(cyclohexyloxy)propyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.581202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94750947
• LogD (pH = 7.4): 0.94750947
• Log P: 0.94750947
• 摩尔折射率: 82.6686 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.27
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7