2-(2-hydroxyphenoxy)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 490386
• 分子式: C13H14F3NO4
• 平均质量: 305.2497696
• 单一同位素质量: 305.08749259
• SMILES: C(C1CN(C(=O)COc2c(O)cccc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)COc1ccccc1O
• InChI: InChI=1S/C13H14F3NO4/c14-13(15,16)11-7-17(5-6-20-11)12(19)8-21-10-4-2-1-3-9(10)18/h1-4,11,18H,5-8H2
• InChIKey: NUWUKOQFWMMJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenoxy)-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 2-{2-oxo-2-[2-(trifluoromethyl)morpholin-4-yl]ethoxy}phenol

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4267488
• LogD (pH = 7.4): 1.425481
• Log P: 1.426765
• 摩尔折射率: 66.3971 cm^3
• 极化性: 25.20967 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.43
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4