2-ethyl-4-methyl-5-{1-[(4-phenyloxan-4-yl)methyl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 846205
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2n(CC3(c4ccccc4)CCOCC3)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1CC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-3-18-23-16(2)19(24-18)20-22-11-12-25(20)15-21(9-13-26-14-10-21)17-7-5-4-6-8-17/h4-8,11-12H,3,9-10,13-15H2,1-2H3,(H,23,24)
• InChIKey: NLFGHVIGEFFOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-5-{1-[(4-phenyloxan-4-yl)methyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 2-ethyl-4-methyl-5-{1-[(4-phenyloxan-4-yl)methyl]imidazol-2-yl}-1H-imidazole
• 别名: 2'-ethyl-5'-methyl-1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.542028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0384758
• LogD (pH = 7.4): 2.767723
• Log P: 2.7933156
• 摩尔折射率: 113.2891 cm^3
• 极化性: 40.04308 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.33
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5