4-[1-({2-[(dimethylamino)methyl]phenyl}methyl)-4-phenyl-1H-imidazol-5-yl]-2-methoxyphenol

• ChemBase编号: 544782
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)O)OC)Cc1c(CN(C)C)cccc1
• Canonical SMILES: COc1cc(ccc1O)c1n(cnc1c1ccccc1)Cc1ccccc1CN(C)C
• InChI: InChI=1S/C26H27N3O2/c1-28(2)16-21-11-7-8-12-22(21)17-29-18-27-25(19-9-5-4-6-10-19)26(29)20-13-14-23(30)24(15-20)31-3/h4-15,18,30H,16-17H2,1-3H3
• InChIKey: QNFXXJYRCGTLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({2-[(dimethylamino)methyl]phenyl}methyl)-4-phenyl-1H-imidazol-5-yl]-2-methoxyphenol
• IUPAC传统名: 4-[3-({2-[(dimethylamino)methyl]phenyl}methyl)-5-phenylimidazol-4-yl]-2-methoxyphenol
• 别名: 4-(1-{2-[(dimethylamino)methyl]benzyl}-4-phenyl-1H-imidazol-5-yl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.866884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4922185
• LogD (pH = 7.4): 3.346469
• Log P: 4.5589285
• 摩尔折射率: 125.2868 cm^3
• 极化性: 50.694054 Å^3
• 极化表面积: 50.52 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: 4.49
• LOG S: -5.04
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7