4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 398993
• 分子式: C16H15Cl2F3N2O2
• 平均质量: 395.2037096
• 单一同位素质量: 394.04626775
• SMILES: c1(c(c(on1)C)CN1CC(C(F)(F)F)OCC1)c1c(Cl)cccc1Cl
• Canonical SMILES: Cc1onc(c1CN1CCOC(C1)C(F)(F)F)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H15Cl2F3N2O2/c1-9-10(7-23-5-6-24-13(8-23)16(19,20)21)15(22-25-9)14-11(17)3-2-4-12(14)18/h2-4,13H,5-8H2,1H3
• InChIKey: QVHREZGPROQTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-2-(trifluoromethyl)morpholine
• 别名: 4-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.390231
• LogD (pH = 7.4): 4.5144396
• Log P: 4.5162773
• 摩尔折射率: 89.761 cm^3
• 极化性: 34.7044 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.79
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4