4-[(2-chloro-4,5-diethoxyphenyl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 540430
• 分子式: C16H21ClF3NO3
• 平均质量: 367.7910496
• 单一同位素质量: 367.11620588
• SMILES: C(C1CN(Cc2c(cc(c(c2)OCC)OCC)Cl)CCO1)(F)(F)F
• Canonical SMILES: CCOc1cc(CN2CCOC(C2)C(F)(F)F)c(cc1OCC)Cl
• InChI: InChI=1S/C16H21ClF3NO3/c1-3-22-13-7-11(12(17)8-14(13)23-4-2)9-21-5-6-24-15(10-21)16(18,19)20/h7-8,15H,3-6,9-10H2,1-2H3
• InChIKey: HRKPZGCSEFSXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4,5-diethoxyphenyl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(2-chloro-4,5-diethoxyphenyl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-(2-chloro-4,5-diethoxybenzyl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.647322
• LogD (pH = 7.4): 3.712427
• Log P: 3.7133236
• 摩尔折射率: 86.0239 cm^3
• 极化性: 32.827915 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.29
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 7