4-{2-[(4-methylphenyl)methyl]benzoyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 768334
• 分子式: C20H20F3NO2
• 平均质量: 363.3735096
• 单一同位素质量: 363.14461355
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(Cc2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C20H20F3NO2/c1-14-6-8-15(9-7-14)12-16-4-2-3-5-17(16)19(25)24-10-11-26-18(13-24)20(21,22)23/h2-9,18H,10-13H2,1H3
• InChIKey: GJFKJAKXBJZTED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-methylphenyl)methyl]benzoyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{2-[(4-methylphenyl)methyl]benzoyl}-2-(trifluoromethyl)morpholine
• 别名: 4-[2-(4-methylbenzyl)benzoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6728163
• LogD (pH = 7.4): 4.6728163
• Log P: 4.6728163
• 摩尔折射率: 93.903 cm^3
• 极化性: 34.652836 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.8
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4