4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 379482
• 分子式: C21H22F3NO3
• 平均质量: 393.3994896
• 单一同位素质量: 393.15517823
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(CCc2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C21H22F3NO3/c1-27-17-7-4-5-15(13-17)9-10-16-6-2-3-8-18(16)20(26)25-11-12-28-19(14-25)21(22,23)24/h2-8,13,19H,9-12,14H2,1H3
• InChIKey: VKRDBDZAKOTSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-2-(trifluoromethyl)morpholine
• 别名: 4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4462924
• LogD (pH = 7.4): 4.4462924
• Log P: 4.4462924
• 摩尔折射率: 99.926 cm^3
• 极化性: 37.208664 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.97
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6