5-(3,4-dimethoxyphenyl)-1-(oxan-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 679731
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OC)OC)CC1OCCCC1
• Canonical SMILES: COc1cc(ccc1OC)c1n(cnc1c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C23H26N2O3/c1-26-20-12-11-18(14-21(20)27-2)23-22(17-8-4-3-5-9-17)24-16-25(23)15-19-10-6-7-13-28-19/h3-5,8-9,11-12,14,16,19H,6-7,10,13,15H2,1-2H3
• InChIKey: NMGFYQIQIYMUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxyphenyl)-1-(oxan-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-1-(oxan-2-ylmethyl)-4-phenylimidazole
• 别名: 5-(3,4-dimethoxyphenyl)-4-phenyl-1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9852443
• LogD (pH = 7.4): 4.222219
• Log P: 4.226569
• 摩尔折射率: 109.4695 cm^3
• 极化性: 45.05831 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.37
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 6