2-(2-chloro-4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetamide

• ChemBase编号: 748732
• 分子式: C14H16ClF3N2O3
• 平均质量: 352.7366496
• 单一同位素质量: 352.08015472
• SMILES: C(C1CN(Cc2cc(c(OCC(=O)N)cc2)Cl)CCO1)(F)(F)F
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H16ClF3N2O3/c15-10-5-9(1-2-11(10)23-8-13(19)21)6-20-3-4-22-12(7-20)14(16,17)18/h1-2,5,12H,3-4,6-8H2,(H2,19,21)
• InChIKey: CFNLZOZQYKMFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7185134
• LogD (pH = 7.4): 1.8268478
• Log P: 1.8284196
• 摩尔折射率: 77.9703 cm^3
• 极化性: 29.822174 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.94
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6