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

• ChemBase编号: 849470
• 分子式: C18H22F3NO3
• 平均质量: 357.3673896
• 单一同位素质量: 357.15517823
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H22F3NO3/c1-12(2)8-16(23)17(24)22-6-7-25-15(11-22)10-13-4-3-5-14(9-13)18(19,20)21/h3-5,9,12,15H,6-8,10-11H2,1-2H3
• InChIKey: ISFNDFLYYZGWIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8706565
• LogD (pH = 7.4): 3.8706565
• Log P: 3.8706565
• 摩尔折射率: 87.4678 cm^3
• 极化性: 32.95174 Å^3
• 极化表面积: 46.61 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: 3.79
• LOG S: -4.6
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4