2-(2-oxo-1,3-oxazolidin-3-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 626937
• 分子式: C18H16F3N3O4
• 平均质量: 395.3325496
• 单一同位素质量: 395.10929067
• SMILES: C1(=O)N(CC(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O4/c19-18(20,21)13-4-1-5-14(9-13)28-16-12(3-2-6-22-16)10-23-15(25)11-24-7-8-27-17(24)26/h1-6,9H,7-8,10-11H2,(H,23,25)
• InChIKey: BJFGYWSOEJXCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.166888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2388754
• LogD (pH = 7.4): 2.238939
• Log P: 2.2389407
• 摩尔折射率: 91.7011 cm^3
• 极化性: 34.455414 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.32
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6