1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}azetidin-3-ol

• ChemBase编号: 318586
• 分子式: C15H13F3N2O4
• 平均质量: 342.2699296
• 单一同位素质量: 342.08274157
• SMILES: c1(C(=O)N2CC(C2)O)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC1CN(C1)C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O4/c16-15(17,18)9-2-1-3-11(4-9)23-8-13-19-12(7-24-13)14(22)20-5-10(21)6-20/h1-4,7,10,21H,5-6,8H2
• InChIKey: YLJAUFVWLRPFGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.754455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3149369
• LogD (pH = 7.4): 1.3149369
• Log P: 1.3149369
• 摩尔折射率: 75.6372 cm^3
• 极化性: 28.0868 Å^3
• 极化表面积: 75.8 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: 1
• Log P: -0.52
• LOG S: -2.56
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4