4-{[4-(2-phenylethoxy)phenyl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 466975
• 分子式: C20H22F3NO2
• 平均质量: 365.3893896
• 单一同位素质量: 365.16026361
• SMILES: C(C1CN(Cc2ccc(cc2)OCCc2ccccc2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)Cc1ccc(cc1)OCCc1ccccc1)(F)F
• InChI: InChI=1S/C20H22F3NO2/c21-20(22,23)19-15-24(11-13-26-19)14-17-6-8-18(9-7-17)25-12-10-16-4-2-1-3-5-16/h1-9,19H,10-15H2
• InChIKey: XCRHAXRJTYRXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-phenylethoxy)phenyl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{[4-(2-phenylethoxy)phenyl]methyl}-2-(trifluoromethyl)morpholine
• 别名: 4-[4-(2-phenylethoxy)benzyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.155242
• LogD (pH = 7.4): 4.5579233
• Log P: 4.5664687
• 摩尔折射率: 94.6263 cm^3
• 极化性: 35.89123 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.34
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7