1-[(diethylamino)methyl]-3-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 86191
• 分子式: C11H18N2O
• 平均质量: 194.27342
• 单一同位素质量: 194.14191321
• SMILES: n1(c(=O)c(ccc1)C)CN(CC)CC
• Canonical SMILES: CCN(Cn1cccc(c1=O)C)CC
• InChI: InChI=1S/C11H18N2O/c1-4-12(5-2)9-13-8-6-7-10(3)11(13)14/h6-8H,4-5,9H2,1-3H3
• InChIKey: CUNFEMMXBHONNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylamino)methyl]-3-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(diethylamino)methyl]-3-methylpyridin-2-one
• 别名: 1-[(diethylamino)methyl]-3-methylpyridin-2(1H)-one

登记号

• MDL号: MFCD01934579
• PubChem SID: 162073307
• PubChem CID: 2797882

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.12443618
• LogD (pH = 7.4): 1.3029385
• Log P: 1.4784498
• 摩尔折射率: 59.6249 cm^3
• 极化性: 22.516163 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true