4-[1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazol-5-yl]-2,6-dimethoxyphenol

• ChemBase编号: 721024
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(n(cnc1c1ccccc1)C1CC=CC1)c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-26-18-12-16(13-19(27-2)22(18)25)21-20(15-8-4-3-5-9-15)23-14-24(21)17-10-6-7-11-17/h3-9,12-14,17,25H,10-11H2,1-2H3
• InChIKey: CUCPNWZJMKFSAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.828759
• LogD (pH = 7.4): 4.0425906
• Log P: 4.0526266
• 摩尔折射率: 106.1245 cm^3
• 极化性: 42.889137 Å^3
• 极化表面积: 56.51 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.02
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5