4-{2-[(4-chlorophenyl)methyl]benzoyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 321685
• 分子式: C19H17ClF3NO2
• 平均质量: 383.7919896
• 单一同位素质量: 383.08999113
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(Cc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)Cc1ccccc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C19H17ClF3NO2/c20-15-7-5-13(6-8-15)11-14-3-1-2-4-16(14)18(25)24-9-10-26-17(12-24)19(21,22)23/h1-8,17H,9-12H2
• InChIKey: DGPJVMZVIULJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-chlorophenyl)methyl]benzoyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{2-[(4-chlorophenyl)methyl]benzoyl}-2-(trifluoromethyl)morpholine
• 别名: 4-[2-(4-chlorobenzyl)benzoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7634397
• LogD (pH = 7.4): 4.7634397
• Log P: 4.7634397
• 摩尔折射率: 93.6666 cm^3
• 极化性: 34.847107 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.05
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4