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

• ChemBase编号: 437855
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(n(cnc1c1ccccc1)Cc1cc(c(cc1)O)OC)c1c(nc[nH]1)C
• Canonical SMILES: COc1cc(ccc1O)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-14-19(23-12-22-14)21-20(16-6-4-3-5-7-16)24-13-25(21)11-15-8-9-17(26)18(10-15)27-2/h3-10,12-13,26H,11H2,1-2H3,(H,22,23)
• InChIKey: YOTYFNFTJXLPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-4-{[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}phenol
• 别名: 2-methoxy-4-[(5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 10.237942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2637773
• LogD (pH = 7.4): 2.8567522
• Log P: 2.8748918
• 摩尔折射率: 104.1679 cm^3
• 极化性: 42.13193 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5