4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-2,6-dimethylphenol

• ChemBase编号: 411959
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: n1c(c(c2cc(c(c(c2)C)O)C)n(c1)CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1cc(C)c(c(c1)C)O)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-14-11-17(12-15(2)20(14)24)19-18(16-7-4-3-5-8-16)21-13-22(19)9-6-10-23/h3-5,7-8,11-13,23-24H,6,9-10H2,1-2H3
• InChIKey: MMQZLHPUQKMLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-2,6-dimethylphenol
• IUPAC传统名: 4-[3-(3-hydroxypropyl)-5-phenylimidazol-4-yl]-2,6-dimethylphenol
• 别名: 4-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.544783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5086186
• LogD (pH = 7.4): 3.7666566
• Log P: 3.7718892
• 摩尔折射率: 96.9084 cm^3
• 极化性: 39.317154 Å^3
• 极化表面积: 58.28 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: 2
• Log P: 3.49
• LOG S: -3.95
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5