2-methyl-2-phenyl-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 418913
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)C(c1ccccc1)(C)C
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c1-14(2,11-6-4-3-5-7-11)13(20)19-8-9-21-12(10-19)15(16,17)18/h3-7,12H,8-10H2,1-2H3
• InChIKey: DZAIDYKIBMSPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-phenyl-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 2-methyl-2-phenyl-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 4-(2-methyl-2-phenylpropanoyl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.146767
• LogD (pH = 7.4): 3.1467671
• Log P: 3.1467671
• 摩尔折射率: 72.2515 cm^3
• 极化性: 27.360928 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: 3.19
• LOG S: -4.12
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3