2,6-dimethyl-7-[1-(oxan-4-yl)-4-phenyl-1H-imidazol-5-yl]heptan-2-ol

• ChemBase编号: 404531
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: c1(n(cnc1c1ccccc1)C1CCOCC1)CC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Cc1n(cnc1c1ccccc1)C1CCOCC1)CCCC(O)(C)C
• InChI: InChI=1S/C23H34N2O2/c1-18(8-7-13-23(2,3)26)16-21-22(19-9-5-4-6-10-19)24-17-25(21)20-11-14-27-15-12-20/h4-6,9-10,17-18,20,26H,7-8,11-16H2,1-3H3
• InChIKey: JCAKHILZHDPQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-7-[1-(oxan-4-yl)-4-phenyl-1H-imidazol-5-yl]heptan-2-ol
• IUPAC传统名: 2,6-dimethyl-7-[3-(oxan-4-yl)-5-phenylimidazol-4-yl]heptan-2-ol
• 别名: 2,6-dimethyl-7-[4-phenyl-1-(tetrahydro-2H-pyran-4-yl)-1H-imidazol-5-yl]heptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.53077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.523941
• LogD (pH = 7.4): 4.0987
• Log P: 4.120564
• 摩尔折射率: 110.7612 cm^3
• 极化性: 44.332226 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.85
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 8