4-[2-(2-methylphenyl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 421793
• 分子式: C19H18F3NO2
• 平均质量: 349.3469296
• 单一同位素质量: 349.12896348
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(c2c(C)cccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ccccc1C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C19H18F3NO2/c1-13-6-2-3-7-14(13)15-8-4-5-9-16(15)18(24)23-10-11-25-17(12-23)19(20,21)22/h2-9,17H,10-12H2,1H3
• InChIKey: XCSODRGXPIQQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methylphenyl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-(2-methylphenyl)benzoyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(2'-methylbiphenyl-2-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2282476
• LogD (pH = 7.4): 4.2282476
• Log P: 4.2282476
• 摩尔折射率: 89.302 cm^3
• 极化性: 34.178417 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.24
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3