5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 533822
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: c1(c(nc[nH]1)c1ccccc1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H20N2O/c1-16(2)10-13(8-9-19-16)15-14(17-11-18-15)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,18)
• InChIKey: KQUMIOCFCNGOFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 4-(2,2-dimethyloxan-4-yl)-5-phenyl-3H-imidazole
• 别名: 5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.718312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2130136
• LogD (pH = 7.4): 2.8236754
• Log P: 2.8495433
• 摩尔折射率: 76.5286 cm^3
• 极化性: 30.9109 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 2