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

• ChemBase编号: 452604
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: c1(c(nc[nH]1)c1ccccc1)CC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Cc1[nH]cnc1c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C18H26N2O/c1-14(8-7-11-18(2,3)21)12-16-17(20-13-19-16)15-9-5-4-6-10-15/h4-6,9-10,13-14,21H,7-8,11-12H2,1-3H3,(H,19,20)
• InChIKey: BKXFPIIGUPUJBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.869463
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2399187
• LogD (pH = 7.4): 3.9022386
• Log P: 3.935702
• 摩尔折射率: 87.389 cm^3
• 极化性: 35.270626 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.69
• LOG S: -5.29
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7