2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase编号: 706165
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)Nc1c(ccc(c1)C)OC)c1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1NC(=O)Cn1cnc(c1c1c[nH]cn1)c1ccccc1)C
• InChI: InChI=1S/C22H21N5O2/c1-15-8-9-19(29-2)17(10-15)26-20(28)12-27-14-25-21(16-6-4-3-5-7-16)22(27)18-11-23-13-24-18/h3-11,13-14H,12H2,1-2H3,(H,23,24)(H,26,28)
• InChIKey: FYGOWQSOZDLGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC传统名: 2-[5-(1H-imidazol-4-yl)-4-phenylimidazol-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
• 别名: N-(2-methoxy-5-methylphenyl)-2-(5'-phenyl-1H,3'H-4,4'-biimidazol-3'-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.876293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.906758
• LogD (pH = 7.4): 3.208551
• Log P: 3.2141697
• 摩尔折射率: 112.1365 cm^3
• 极化性: 44.64582 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 2.52
• LOG S: -4.17
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6