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

• ChemBase编号: 412715
• 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(c3onc(c3)C)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O3/c1-10-8-13(25-20-10)12-5-3-7-22(12)14(23)9-21-6-2-4-11(15(21)24)16(17,18)19/h2,4,6,8,12H,3,5,7,9H2,1H3
• InChIKey: WLQATOXEAPHTHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.192888
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7248585
• LogD (pH = 7.4): 0.7248627
• Log P: 0.7248627
• 摩尔折射率: 83.6666 cm^3
• 极化性: 30.15687 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