(1-{[5-(2,6-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclobutyl)methanol

• ChemBase编号: 378190
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(n(cnc1c1ccccc1)CC1(CO)CCC1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)CC1(CO)CCC1)OC
• InChI: InChI=1S/C23H26N2O3/c1-27-18-10-6-11-19(28-2)20(18)22-21(17-8-4-3-5-9-17)24-16-25(22)14-23(15-26)12-7-13-23/h3-6,8-11,16,26H,7,12-15H2,1-2H3
• InChIKey: LHZYADNPNFYQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(2,6-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclobutyl)methanol
• IUPAC传统名: (1-{[5-(2,6-dimethoxyphenyl)-4-phenylimidazol-1-yl]methyl}cyclobutyl)methanol
• 别名: (1-{[5-(2,6-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): 3.5791357
• LogD (pH = 7.4): 3.6842268
• Log P: 3.6857872
• 摩尔折射率: 109.3296 cm^3
• 极化性: 44.992115 Å^3
• 极化表面积: 56.51 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: 1
• Log P: 3.02
• LOG S: -4.54
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 7