1-(oxan-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase编号: 490914
• 分子式: C16H17F3N2O
• 平均质量: 310.3141896
• 单一同位素质量: 310.12929783
• SMILES: n1(c(ncc1)c1ccc(C(F)(F)F)cc1)CC1CCOCC1
• Canonical SMILES: FC(c1ccc(cc1)c1nccn1CC1CCOCC1)(F)F
• InChI: InChI=1S/C16H17F3N2O/c17-16(18,19)14-3-1-13(2-4-14)15-20-7-8-21(15)11-12-5-9-22-10-6-12/h1-4,7-8,12H,5-6,9-11H2
• InChIKey: STVPRHIRJWJHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-(oxan-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]imidazole
• 别名: 1-(tetrahydro-2H-pyran-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.807945
• LogD (pH = 7.4): 3.3815076
• Log P: 3.4028575
• 摩尔折射率: 88.2783 cm^3
• 极化性: 29.353552 Å^3
• 极化表面积: 27.05 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: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.94
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4