4-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 420821
• 分子式: C20H19F4NO2
• 平均质量: 381.3639728
• 单一同位素质量: 381.13519173
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(Cc2cc(c(cc2)C)F)cccc1
• Canonical SMILES: O=C(c1ccccc1Cc1ccc(c(c1)F)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C20H19F4NO2/c1-13-6-7-14(11-17(13)21)10-15-4-2-3-5-16(15)19(26)25-8-9-27-18(12-25)20(22,23)24/h2-7,11,18H,8-10,12H2,1H3
• InChIKey: PZMLCOMJIFOPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-2-(trifluoromethyl)morpholine
• 别名: 4-[2-(3-fluoro-4-methylbenzyl)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): 4.8155184
• LogD (pH = 7.4): 4.8155184
• Log P: 4.8155184
• 摩尔折射率: 94.1194 cm^3
• 极化性: 34.438877 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: 3.5
• LOG S: -4.97
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4