1-{2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 572762
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c1(c(=O)n(CC(=O)N2C(c3noc(c3)C)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-10-8-12(20-25-10)13-5-3-7-22(13)14(23)9-21-6-2-4-11(15(21)24)16(17,18)19/h2,4,6,8,13H,3,5,7,9H2,1H3
• InChIKey: XVGFCGPOSMZDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.197716
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1067127
• LogD (pH = 7.4): 1.1067139
• Log P: 1.1067139
• 摩尔折射率: 83.9002 cm^3
• 极化性: 30.158966 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.74
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4