4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 845347
• 分子式: C15H19ClF3NO3
• 平均质量: 353.7644696
• 单一同位素质量: 353.10055581
• SMILES: C(C1CN(Cc2c(cc(c(c2)OCC)OC)Cl)CCO1)(F)(F)F
• Canonical SMILES: CCOc1cc(CN2CCOC(C2)C(F)(F)F)c(cc1OC)Cl
• InChI: InChI=1S/C15H19ClF3NO3/c1-3-22-13-6-10(11(16)7-12(13)21-2)8-20-4-5-23-14(9-20)15(17,18)19/h6-7,14H,3-5,8-9H2,1-2H3
• InChIKey: JFDXGSXDXVQYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-(2-chloro-5-ethoxy-4-methoxybenzyl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.29025
• LogD (pH = 7.4): 3.3556151
• Log P: 3.3565156
• 摩尔折射率: 81.2753 cm^3
• 极化性: 31.018482 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.73
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6