N-{3-methyl-4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}acetamide

• ChemBase编号: 839184
• 分子式: C15H17F3N2O3
• 平均质量: 330.3022896
• 单一同位素质量: 330.11912707
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c1-9-7-11(19-10(2)21)3-4-12(9)14(22)20-5-6-23-13(8-20)15(16,17)18/h3-4,7,13H,5-6,8H2,1-2H3,(H,19,21)
• InChIKey: IRWHUGFXXZMVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-methyl-4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}acetamide
• 别名: N-(3-methyl-4-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.763704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8187327
• LogD (pH = 7.4): 1.8187326
• Log P: 1.8187329
• 摩尔折射率: 79.0288 cm^3
• 极化性: 28.427898 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3