(2-{4-[2-chloro-5-(trifluoromethyl)benzoyl]morpholin-2-yl}ethyl)dimethylamine

• ChemBase编号: 710979
• 分子式: C16H20ClF3N2O2
• 平均质量: 364.7904096
• 单一同位素质量: 364.11654023
• SMILES: c1(C(=O)N2CC(OCC2)CCN(C)C)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1cc(ccc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C16H20ClF3N2O2/c1-21(2)6-5-12-10-22(7-8-24-12)15(23)13-9-11(16(18,19)20)3-4-14(13)17/h3-4,9,12H,5-8,10H2,1-2H3
• InChIKey: CEPBYHFUIKCQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[2-chloro-5-(trifluoromethyl)benzoyl]morpholin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{4-[2-chloro-5-(trifluoromethyl)benzoyl]morpholin-2-yl}ethyl)dimethylamine
• 别名: (2-{4-[2-chloro-5-(trifluoromethyl)benzoyl]-2-morpholinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5887889
• LogD (pH = 7.4): 0.938271
• Log P: 2.6730022
• 摩尔折射率: 87.3375 cm^3
• 极化性: 32.46598 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: 2.99
• LOG S: -3.07
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3