1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 542501
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(c(=O)n(CC(=O)N2C(c3c(onc3C)C)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-10-15(11(2)26-21-10)13-6-4-8-23(13)14(24)9-22-7-3-5-12(16(22)25)17(18,19)20/h3,5,7,13H,4,6,8-9H2,1-2H3
• InChIKey: WHAJETAEALWQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.212753
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0043825
• LogD (pH = 7.4): 1.0044224
• Log P: 1.0044229
• 摩尔折射率: 88.9388 cm^3
• 极化性: 31.889786 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: 1.57
• LOG S: -3.23
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4