1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 732900
• 分子式: C12H12F3N3O3
• 平均质量: 303.2371896
• 单一同位素质量: 303.08307592
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C12H12F3N3O3/c1-7-3-8(12(13,14)15)4-11(19)18(7)5-9-16-10(6-20-2)21-17-9/h3-4H,5-6H2,1-2H3
• InChIKey: ZQFAIDPRGWVBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methyl-4-(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): 1.2066808
• LogD (pH = 7.4): 1.2066808
• Log P: 1.2066808
• 摩尔折射率: 69.6091 cm^3
• 极化性: 24.172304 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: 1.3
• LOG S: -2.52
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5