2-{2-[4-phenyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-imidazol-1-yl]ethoxy}ethan-1-ol

• ChemBase编号: 857053
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c2c(ncn2CCOCCO)c2ccccc2)nc(no1)c1ccccc1
• Canonical SMILES: OCCOCCn1cnc(c1c1onc(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-12-14-27-13-11-25-15-22-18(16-7-3-1-4-8-16)19(25)21-23-20(24-28-21)17-9-5-2-6-10-17/h1-10,15,26H,11-14H2
• InChIKey: APHLUQOGXAUXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-phenyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-imidazol-1-yl]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[4-phenyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]ethoxy}ethanol
• 别名: 2-{2-[4-phenyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-imidazol-1-yl]ethoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.121206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3504457
• LogD (pH = 7.4): 3.358694
• Log P: 3.3588004
• 摩尔折射率: 127.0158 cm^3
• 极化性: 42.37554 Å^3
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.11
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 8