ethyl 2-{[2-(trifluoromethyl)morpholine-4-carbonyl]amino}benzoate

• ChemBase编号: 384725
• 分子式: C15H17F3N2O4
• 平均质量: 346.3016896
• 单一同位素质量: 346.11404169
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O4/c1-2-23-13(21)10-5-3-4-6-11(10)19-14(22)20-7-8-24-12(9-20)15(16,17)18/h3-6,12H,2,7-9H2,1H3,(H,19,22)
• InChIKey: GPXWVUQJSRFMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[2-(trifluoromethyl)morpholine-4-carbonyl]amino}benzoate
• IUPAC传统名: ethyl 2-[2-(trifluoromethyl)morpholine-4-carbonylamino]benzoate
• 别名: ethyl 2-({[2-(trifluoromethyl)morpholin-4-yl]carbonyl}amino)benzoate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.37
• 极化表面积: 67.87 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.791515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1314104
• LogD (pH = 7.4): 3.131394
• Log P: 3.1314106
• 摩尔折射率: 80.3598 cm^3
• 极化性: 29.443533 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5