2-{4-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]morpholin-3-yl}acetic acid

• ChemBase编号: 316959
• 分子式: C15H15F4NO5
• 平均质量: 365.2769128
• 单一同位素质量: 365.08863547
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C15H15F4NO5/c16-14(17)15(18,19)25-11-4-2-1-3-10(11)13(23)20-5-6-24-8-9(20)7-12(21)22/h1-4,9,14H,5-8H2,(H,21,22)
• InChIKey: JKKPPMXBLLTZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]morpholin-3-yl}acetic acid
• 别名: {4-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0092835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48373172
• LogD (pH = 7.4): -1.1694177
• Log P: 1.9843041
• 摩尔折射率: 76.0472 cm^3
• 极化性: 28.565578 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.82
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5