2-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,3-oxazolidine-4-carboxamide

• ChemBase编号: 763370
• 分子式: C17H14F3N3O4
• 平均质量: 381.3059696
• 单一同位素质量: 381.0936406
• SMILES: N1C(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)COC1=O
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N3O4/c18-17(19,20)11-4-1-5-12(7-11)27-15-10(3-2-6-21-15)8-22-14(24)13-9-26-16(25)23-13/h1-7,13H,8-9H2,(H,22,24)(H,23,25)
• InChIKey: JZGCJBNCKKDDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,3-oxazolidine-4-carboxamide
• IUPAC传统名: 2-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,3-oxazolidine-4-carboxamide
• 别名: 2-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1,3-oxazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.125766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2271547
• LogD (pH = 7.4): 2.2271476
• Log P: 2.2272208
• 摩尔折射率: 86.5497 cm^3
• 极化性: 32.64862 Å^3
• 极化表面积: 89.55 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.36
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5