(1-{[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclobutyl)methanol

• ChemBase编号: 386447
• 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)CC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)Cn1cnc(c1c1ccc(c(c1)OC)OC)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-27-19-10-9-18(13-20(19)28-2)22-21(17-7-4-3-5-8-17)24-16-25(22)14-23(15-26)11-6-12-23/h3-5,7-10,13,16,26H,6,11-12,14-15H2,1-2H3
• InChIKey: AIKXTFAQEYFLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclobutyl)methanol
• IUPAC传统名: (1-{[5-(3,4-dimethoxyphenyl)-4-phenylimidazol-1-yl]methyl}cyclobutyl)methanol
• 别名: (1-{[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.061677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4389968
• LogD (pH = 7.4): 3.6812983
• Log P: 3.6857872
• 摩尔折射率: 109.3296 cm^3
• 极化性: 44.982853 Å^3
• 极化表面积: 56.51 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.19
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 7