1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 662882
• 分子式: C10H8F3N3O2
• 平均质量: 259.1846296
• 单一同位素质量: 259.05686117
• SMILES: c1(c(=O)n(Cc2nonc2C)ccc1)C(F)(F)F
• Canonical SMILES: Cc1nonc1Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3O2/c1-6-8(15-18-14-6)5-16-4-2-3-7(9(16)17)10(11,12)13/h2-4H,5H2,1H3
• InChIKey: GEQIWDOCXFAUKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52667606
• LogD (pH = 7.4): 0.526676
• Log P: 0.526676
• 摩尔折射率: 57.2841 cm^3
• 极化性: 19.75118 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.77
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 3