3-(5-chloro-2-methoxypyridin-4-yl)-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 713747
• 分子式: C13H13ClN2O2
• 平均质量: 264.70752
• 单一同位素质量: 264.06655535
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1cc(C)c([nH]c1=O)C)Cl
• InChI: InChI=1S/C13H13ClN2O2/c1-7-4-10(13(17)16-8(7)2)9-5-12(18-3)15-6-11(9)14/h4-6H,1-3H3,(H,16,17)
• InChIKey: OQDXPIWPJATJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxypyridin-4-yl)-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(5-chloro-2-methoxypyridin-4-yl)-5,6-dimethyl-1H-pyridin-2-one
• 别名: 5'-chloro-2'-methoxy-5,6-dimethyl-3,4'-bipyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.656294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.953539
• LogD (pH = 7.4): 1.9535208
• Log P: 1.9535422
• 摩尔折射率: 72.0231 cm^3
• 极化性: 26.813435 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.42
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 2