N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)morpholine-4-carboxamide

• ChemBase编号: 688176
• 分子式: C14H17F3N2O3
• 平均质量: 318.2915896
• 单一同位素质量: 318.11912707
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3/c1-21-11-4-2-10(3-5-11)8-18-13(20)19-6-7-22-12(9-19)14(15,16)17/h2-5,12H,6-9H2,1H3,(H,18,20)
• InChIKey: JOBFCNAMWSUXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)morpholine-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)morpholine-4-carboxamide
• 别名: N-(4-methoxybenzyl)-2-(trifluoromethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.341117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.670359
• LogD (pH = 7.4): 1.6703587
• Log P: 1.670359
• 摩尔折射率: 73.1033 cm^3
• 极化性: 27.475697 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.0
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4