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

• ChemBase编号: 505768
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: c1(c(=O)n(CC(=O)N2C(COCC)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: CCOCC1CCCN1C(=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3/c1-2-23-10-11-5-3-8-20(11)13(21)9-19-7-4-6-12(14(19)22)15(16,17)18/h4,6-7,11H,2-3,5,8-10H2,1H3
• InChIKey: WSCFMHJQWGFABL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23818
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89430535
• LogD (pH = 7.4): 0.89430535
• Log P: 0.89430535
• 摩尔折射率: 78.9351 cm^3
• 极化性: 28.961313 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.73
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6