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

• ChemBase编号: 846540
• 分子式: C16H15F3N2O4
• 平均质量: 356.2965096
• 单一同位素质量: 356.09839163
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C16H15F3N2O4/c17-16(18,19)11-2-1-3-12(8-11)24-10-14-20-13(9-25-14)15(22)21-4-6-23-7-5-21/h1-3,8-9H,4-7,10H2
• InChIKey: YGOUURPLJSXEMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8982962
• LogD (pH = 7.4): 1.8982962
• Log P: 1.8982962
• 摩尔折射率: 80.7182 cm^3
• 极化性: 29.948128 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: 1.66
• LOG S: -2.78
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4