N-ethyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 664191
• 分子式: C15H20F3N3O2
• 平均质量: 331.3334096
• 单一同位素质量: 331.15076156
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)C(c1cccnc1)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2/c1-2-20(11-15(16,17)18)14(22)13(12-4-3-5-19-10-12)21-6-8-23-9-7-21/h3-5,10,13H,2,6-9,11H2,1H3
• InChIKey: QPXOYEZCFLARHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: N-ethyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: N-ethyl-2-morpholin-4-yl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0857525
• LogD (pH = 7.4): 1.1202667
• Log P: 1.120723
• 摩尔折射率: 79.1625 cm^3
• 极化性: 29.876003 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6