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

• ChemBase编号: 561349
• 分子式: C11H10F3N3O3
• 平均质量: 289.2106096
• 单一同位素质量: 289.06742586
• SMILES: c1(c(=O)n(Cc2nc(no2)COC)ccc1)C(F)(F)F
• Canonical SMILES: COCc1noc(n1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3O3/c1-19-6-8-15-9(20-16-8)5-17-4-2-3-7(10(17)18)11(12,13)14/h2-4H,5-6H2,1H3
• InChIKey: VUMQOPPOQPWVIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1787574
• LogD (pH = 7.4): 1.1787574
• Log P: 1.1787574
• 摩尔折射率: 63.8651 cm^3
• 极化性: 22.388922 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.83
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5