4-(4-phenyl-1H-imidazole-5-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 735182
• 分子式: C15H14F3N3O2
• 平均质量: 325.2857696
• 单一同位素质量: 325.10381136
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2/c16-15(17,18)11-8-21(6-7-23-11)14(22)13-12(19-9-20-13)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,19,20)
• InChIKey: TYZIVDJKVCQDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-phenyl-1H-imidazole-5-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(5-phenyl-3H-imidazole-4-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.126288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8791268
• LogD (pH = 7.4): 1.9011763
• Log P: 1.9022079
• 摩尔折射率: 76.7211 cm^3
• 极化性: 29.383274 Å^3
• 极化表面积: 58.22 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: 1.96
• LOG S: -3.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3