4-[2-(2-ethoxyethoxy)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 865740
• 分子式: C16H20F3NO4
• 平均质量: 347.3295096
• 单一同位素质量: 347.13444279
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO4/c1-2-22-9-10-23-13-6-4-3-5-12(13)15(21)20-7-8-24-14(11-20)16(17,18)19/h3-6,14H,2,7-11H2,1H3
• InChIKey: XSTMMRYTGDMCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethoxyethoxy)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-(2-ethoxyethoxy)benzoyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[2-(2-ethoxyethoxy)benzoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2197623
• LogD (pH = 7.4): 2.2197623
• Log P: 2.2197623
• 摩尔折射率: 81.3799 cm^3
• 极化性: 30.495928 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.99
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7