2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2-oxazinane

• ChemBase编号: 666728
• 分子式: C16H15F3N2O4
• 平均质量: 356.2965096
• 单一同位素质量: 356.09839163
• SMILES: c1(C(=O)N2OCCCC2)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)N1CCCCO1
• InChI: InChI=1S/C16H15F3N2O4/c17-16(18,19)11-4-3-5-12(8-11)23-10-13-9-14(20-25-13)15(22)21-6-1-2-7-24-21/h3-5,8-9H,1-2,6-7,10H2
• InChIKey: XSRMFFPWPJVIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2-oxazinane
• IUPAC传统名: 2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2-oxazinane
• 别名: 2-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9431858
• LogD (pH = 7.4): 2.9431858
• Log P: 2.9431858
• 摩尔折射率: 81.818 cm^3
• 极化性: 29.951635 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: 4.54
• LOG S: -4.04
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4