4-[2-(2,3-dimethylphenoxy)ethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 550356
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: c1(=O)[nH]ccc(c1)CCOc1c(c(ccc1)C)C
• Canonical SMILES: O=c1[nH]ccc(c1)CCOc1cccc(c1C)C
• InChI: InChI=1S/C15H17NO2/c1-11-4-3-5-14(12(11)2)18-9-7-13-6-8-16-15(17)10-13/h3-6,8,10H,7,9H2,1-2H3,(H,16,17)
• InChIKey: ILHMWMAYEUADEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dimethylphenoxy)ethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[2-(2,3-dimethylphenoxy)ethyl]-1H-pyridin-2-one
• 别名: 4-[2-(2,3-dimethylphenoxy)ethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.467659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6291072
• LogD (pH = 7.4): 2.6290748
• Log P: 2.6291077
• 摩尔折射率: 73.1993 cm^3
• 极化性: 27.42344 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.08
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 4