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

• ChemBase编号: 353647
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2c(nc([nH]2)CC)C)n(cnc1c1ccccc1)C(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(n1cnc(c1c1[nH]c(nc1C)CC)c1ccccc1)C
• InChI: InChI=1S/C22H25N5O/c1-5-17-12-18(28-26-17)15(4)27-13-23-21(16-10-8-7-9-11-16)22(27)20-14(3)24-19(6-2)25-20/h7-13,15H,5-6H2,1-4H3,(H,24,25)
• InChIKey: ZWTMPCBMQMWFDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.362878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7543685
• LogD (pH = 7.4): 3.6528087
• Log P: 3.6927567
• 摩尔折射率: 109.7481 cm^3
• 极化性: 44.031208 Å^3
• 极化表面积: 72.53 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: 3.38
• LOG S: -4.82
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6