2-(trifluoromethyl)-4-(2,3,4-trimethoxybenzoyl)morpholine

• ChemBase编号: 408697
• 分子式: C15H18F3NO5
• 平均质量: 349.3023296
• 单一同位素质量: 349.11370734
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO5/c1-21-10-5-4-9(12(22-2)13(10)23-3)14(20)19-6-7-24-11(8-19)15(16,17)18/h4-5,11H,6-8H2,1-3H3
• InChIKey: UCOFDZYKIJFTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-4-(2,3,4-trimethoxybenzoyl)morpholine
• IUPAC传统名: 2-(trifluoromethyl)-4-(2,3,4-trimethoxybenzoyl)morpholine
• 别名: 2-(trifluoromethyl)-4-(2,3,4-trimethoxybenzoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5945872
• LogD (pH = 7.4): 1.5945873
• Log P: 1.5945873
• 摩尔折射率: 78.5142 cm^3
• 极化性: 29.44407 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.51
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5