5-{1-[(2-methoxynaphthalen-1-yl)methyl]-1H-imidazol-2-yl}-1,2-dimethyl-1H-imidazole

• ChemBase编号: 511570
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c2n(Cc3c4c(ccc3OC)cccc4)ccn2)n(c(nc1)C)C
• Canonical SMILES: COc1ccc2c(c1Cn1ccnc1c1cnc(n1C)C)cccc2
• InChI: InChI=1S/C20H20N4O/c1-14-22-12-18(23(14)2)20-21-10-11-24(20)13-17-16-7-5-4-6-15(16)8-9-19(17)25-3/h4-12H,13H2,1-3H3
• InChIKey: IVQCFSKIWMGWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methoxynaphthalen-1-yl)methyl]-1H-imidazol-2-yl}-1,2-dimethyl-1H-imidazole
• IUPAC传统名: 5-{1-[(2-methoxynaphthalen-1-yl)methyl]imidazol-2-yl}-1,2-dimethylimidazole
• 别名: 1-[(2-methoxy-1-naphthyl)methyl]-2',3'-dimethyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0803893
• LogD (pH = 7.4): 2.7782676
• Log P: 2.8077726
• 摩尔折射率: 108.7068 cm^3
• 极化性: 39.16738 Å^3
• 极化表面积: 44.87 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.19
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4