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

• ChemBase编号: 520301
• 分子式: C14H9F3N4O2
• 平均质量: 322.2420696
• 单一同位素质量: 322.06776021
• SMILES: c1(c(=O)n(Cc2oc(nn2)c2cnccc2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C14H9F3N4O2/c15-14(16,17)10-4-2-6-21(13(10)22)8-11-19-20-12(23-11)9-3-1-5-18-7-9/h1-7H,8H2
• InChIKey: BQBGKMFDDYIFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-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): 0.5821684
• LogD (pH = 7.4): 0.58663535
• Log P: 0.5866927
• 摩尔折射率: 86.0415 cm^3
• 极化性: 27.141132 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.97
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4