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

• ChemBase编号: 776173
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1c(c(n(c1)CCc1nc2c([nH]1)c(ccc2)C)C1COCC1)c1ccccc1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)CCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-16-6-5-9-19-21(16)26-20(25-19)10-12-27-15-24-22(17-7-3-2-4-8-17)23(27)18-11-13-28-14-18/h2-9,15,18H,10-14H2,1H3,(H,25,26)
• InChIKey: IEUKJZOHKVGYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{2-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]ethyl}-3H-1,3-benzodiazole
• 别名: 7-methyl-2-{2-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.798184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3754098
• LogD (pH = 7.4): 3.7318711
• Log P: 3.8073876
• 摩尔折射率: 110.2592 cm^3
• 极化性: 44.612843 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.72
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5