3-(2,3-dimethoxyphenyl)-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 686596
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C15H17NO3/c1-9-8-12(15(17)16-10(9)2)11-6-5-7-13(18-3)14(11)19-4/h5-8H,1-4H3,(H,16,17)
• InChIKey: RLKROHICMBFRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxyphenyl)-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2,3-dimethoxyphenyl)-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-(2,3-dimethoxyphenyl)-5,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.653398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8150408
• LogD (pH = 7.4): 1.8150197
• Log P: 1.8150412
• 摩尔折射率: 75.5249 cm^3
• 极化性: 28.317984 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.39
• 极化表面积: 51.32 Å^2
• 可自由旋转的化学键: 3