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

• ChemBase编号: 777362
• 分子式: C16H15F3N2O3S
• 平均质量: 372.3621096
• 单一同位素质量: 372.07554801
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C16H15F3N2O3S/c17-16(18,19)11-2-1-3-12(8-11)23-10-14-20-13(9-24-14)15(22)21-4-6-25-7-5-21/h1-3,8-9H,4-7,10H2
• InChIKey: KUHUHRCWZDFFBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4779556
• LogD (pH = 7.4): 2.4779556
• Log P: 2.4779556
• 摩尔折射率: 87.0038 cm^3
• 极化性: 32.22406 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.36
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4