3-methoxy-1-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 677810
• 分子式: C13H10F3NO2
• 平均质量: 269.2192096
• 单一同位素质量: 269.06636323
• SMILES: n1(c(=O)c(ccc1)OC)Cc1c(cc(c(c1)F)F)F
• Canonical SMILES: COc1cccn(c1=O)Cc1cc(F)c(cc1F)F
• InChI: InChI=1S/C13H10F3NO2/c1-19-12-3-2-4-17(13(12)18)7-8-5-10(15)11(16)6-9(8)14/h2-6H,7H2,1H3
• InChIKey: XWQNLNZOXJPLEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
• 别名: 3-methoxy-1-(2,4,5-trifluorobenzyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.25912
• LogD (pH = 7.4): 2.25912
• Log P: 2.25912
• 摩尔折射率: 64.9224 cm^3
• 极化性: 23.129332 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.69
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 3