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

• ChemBase编号: 750111
• 分子式: C14H9F6NO
• 平均质量: 321.2177792
• 单一同位素质量: 321.05883323
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: Fc1cc(cc(c1F)F)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C14H9F6NO/c1-7-2-9(14(18,19)20)5-12(22)21(7)6-8-3-10(15)13(17)11(16)4-8/h2-5H,6H2,1H3
• InChIKey: ABJOTYSPPIBIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(trifluoromethyl)-1-[(3,4,5-trifluorophenyl)methyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-(trifluoromethyl)-1-[(3,4,5-trifluorophenyl)methyl]pyridin-2-one
• 别名: 6-methyl-1-(3,4,5-trifluorobenzyl)-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.202978
• LogD (pH = 7.4): 3.202978
• Log P: 3.202978
• 摩尔折射率: 69.2374 cm^3
• 极化性: 23.86441 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.56
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 3