1-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 726988
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: c1(c(=O)n(CC(=O)N2CC(OCC2)c2ccccc2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)c1ccccc1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)14-7-4-8-23(17(14)25)12-16(24)22-9-10-26-15(11-22)13-5-2-1-3-6-13/h1-8,15H,9-12H2
• InChIKey: YOUUPOSVQUGVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.242569
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6846482
• LogD (pH = 7.4): 1.6846482
• Log P: 1.6846482
• 摩尔折射率: 89.2891 cm^3
• 极化性: 32.927013 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4