4-(1,2-oxazolidine-2-carbonyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole

• ChemBase编号: 372716
• 分子式: C15H13F3N2O4
• 平均质量: 342.2699296
• 单一同位素质量: 342.08274157
• SMILES: c1(C(=O)N2OCCC2)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CCCO1
• InChI: InChI=1S/C15H13F3N2O4/c16-15(17,18)10-3-1-4-11(7-10)22-9-13-19-12(8-23-13)14(21)20-5-2-6-24-20/h1,3-4,7-8H,2,5-6,9H2
• InChIKey: KILRGXRZMSTPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2-oxazolidine-2-carbonyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• IUPAC传统名: 4-(1,2-oxazolidine-2-carbonyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• 别名: 2-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]isoxazolidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1563344
• LogD (pH = 7.4): 2.1563344
• Log P: 2.1563344
• 摩尔折射率: 75.8903 cm^3
• 极化性: 28.149628 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.31
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4