3-(2-methylphenoxy)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 441115
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: C(C1CN(C(=O)CCOc2c(C)cccc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CCOc1ccccc1C
• InChI: InChI=1S/C15H18F3NO3/c1-11-4-2-3-5-12(11)21-8-6-14(20)19-7-9-22-13(10-19)15(16,17)18/h2-5,13H,6-10H2,1H3
• InChIKey: HMDNOSYMRKTLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenoxy)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(2-methylphenoxy)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(2-methylphenoxy)propanoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4807644
• LogD (pH = 7.4): 2.4807644
• Log P: 2.4807644
• 摩尔折射率: 74.1568 cm^3
• 极化性: 28.045967 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.21
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5