4-[(2-ethoxynaphthalen-1-yl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 704376
• 分子式: C18H20F3NO2
• 平均质量: 339.3521096
• 单一同位素质量: 339.14461355
• SMILES: c1(c2c(ccc1OCC)cccc2)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCOc1ccc2c(c1CN1CCOC(C1)C(F)(F)F)cccc2
• InChI: InChI=1S/C18H20F3NO2/c1-2-23-16-8-7-13-5-3-4-6-14(13)15(16)11-22-9-10-24-17(12-22)18(19,20)21/h3-8,17H,2,9-12H2,1H3
• InChIKey: UJJLVTXZWLYDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethoxynaphthalen-1-yl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(2-ethoxynaphthalen-1-yl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(2-ethoxy-1-naphthyl)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): 3.2027352
• LogD (pH = 7.4): 3.878381
• Log P: 3.8996189
• 摩尔折射率: 86.4575 cm^3
• 极化性: 33.839596 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.05
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5