4-(4-propylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 491963
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c1-2-3-10-9(6-17-8-18-10)12(20)19-4-5-21-11(7-19)13(14,15)16/h6,8,11H,2-5,7H2,1H3
• InChIKey: RBUXDWHVWWZQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-propylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(4-propylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(4-propylpyrimidin-5-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4205494
• LogD (pH = 7.4): 1.4205652
• Log P: 1.4205654
• 摩尔折射率: 69.6083 cm^3
• 极化性: 25.491514 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.85
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4