2-methoxy-N-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}benzamide

• ChemBase编号: 725321
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(NC(=O)c3c(OC)cccc3)ccc2)ccn1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C21H19N5O2/c1-14-19(24-13-23-14)20-22-10-11-26(20)16-7-5-6-15(12-16)25-21(27)17-8-3-4-9-18(17)28-2/h3-13H,1-2H3,(H,23,24)(H,25,27)
• InChIKey: LFQHVPHBEOVYJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.099349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1972482
• LogD (pH = 7.4): 2.6183877
• Log P: 2.6282954
• 摩尔折射率: 128.5285 cm^3
• 极化性: 41.387135 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 3.58
• LOG S: -4.98
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5