1-[2-(2-ethylphenoxy)ethyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 741376
• 分子式: C16H19NO3
• 平均质量: 273.32696
• 单一同位素质量: 273.13649347
• SMILES: c1(=O)n(cccc1OC)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCn1cccc(c1=O)OC
• InChI: InChI=1S/C16H19NO3/c1-3-13-7-4-5-8-14(13)20-12-11-17-10-6-9-15(19-2)16(17)18/h4-10H,3,11-12H2,1-2H3
• InChIKey: DWYQHOWGDJXOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethylphenoxy)ethyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(2-ethylphenoxy)ethyl]-3-methoxypyridin-2-one
• 别名: 1-[2-(2-ethylphenoxy)ethyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7085807
• LogD (pH = 7.4): 2.7085807
• Log P: 2.7085807
• 摩尔折射率: 79.855 cm^3
• 极化性: 30.031338 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.51
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 6