1-phenyl-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethane-1,2-dione

• ChemBase编号: 475708
• 分子式: C20H18F3NO3
• 平均质量: 377.3570296
• 单一同位素质量: 377.1238781
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F3NO3/c21-20(22,23)16-8-4-5-14(11-16)12-17-13-24(9-10-27-17)19(26)18(25)15-6-2-1-3-7-15/h1-8,11,17H,9-10,12-13H2
• InChIKey: KXJLHVDWMCEDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethane-1,2-dione
• IUPAC传统名: 1-phenyl-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethane-1,2-dione
• 别名: 2-oxo-1-phenyl-2-{2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}ethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8631463
• LogD (pH = 7.4): 3.8631463
• Log P: 3.8631463
• 摩尔折射率: 93.9573 cm^3
• 极化性: 35.10454 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.69
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4