4-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 846636
• 分子式: C14H12ClF3N4O2
• 平均质量: 360.7188896
• 单一同位素质量: 360.06008798
• SMILES: C(=O)(c1c(cc(n2cnnc2)cc1)Cl)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Clc1cc(ccc1C(=O)N1CCOC(C1)C(F)(F)F)n1cnnc1
• InChI: InChI=1S/C14H12ClF3N4O2/c15-11-5-9(22-7-19-20-8-22)1-2-10(11)13(23)21-3-4-24-12(6-21)14(16,17)18/h1-2,5,7-8,12H,3-4,6H2
• InChIKey: DKSKBMIJUPPTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4742228
• LogD (pH = 7.4): 1.4743569
• Log P: 1.4743586
• 摩尔折射率: 92.094 cm^3
• 极化性: 29.956417 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.86
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3