6-methoxy-2-{2-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 854580
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: c1(c2n(ccn2)C)c(ncn1CCc1nc2c([nH]1)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C23H22N6O/c1-28-13-11-24-23(28)22-21(16-6-4-3-5-7-16)25-15-29(22)12-10-20-26-18-9-8-17(30-2)14-19(18)27-20/h3-9,11,13-15H,10,12H2,1-2H3,(H,26,27)
• InChIKey: JCLMTHIBNJCJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-{2-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methoxy-2-{2-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}-3H-1,3-benzodiazole
• 别名: 3'-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.374178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2062223
• LogD (pH = 7.4): 3.2834656
• Log P: 3.3247442
• 摩尔折射率: 125.517 cm^3
• 极化性: 46.949455 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.92
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 6