dimethyl(2-{4-[2-(trifluoromethyl)benzoyl]morpholin-2-yl}ethyl)amine

• ChemBase编号: 554618
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(=O)(N1CC(OCC1)CCN(C)C)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N2O2/c1-20(2)8-7-12-11-21(9-10-23-12)15(22)13-5-3-4-6-14(13)16(17,18)19/h3-6,12H,7-11H2,1-2H3
• InChIKey: VECFRWRQOBCUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{4-[2-(trifluoromethyl)benzoyl]morpholin-2-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{4-[2-(trifluoromethyl)benzoyl]morpholin-2-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{4-[2-(trifluoromethyl)benzoyl]-2-morpholinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1928337
• LogD (pH = 7.4): 0.3342263
• Log P: 2.0689576
• 摩尔折射率: 82.5327 cm^3
• 极化性: 30.488935 Å^3
• 极化表面积: 32.78 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: 2.25
• LOG S: -2.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3